============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 42 rings ring int. center anis. iso. TRP 20 1.040 -38.671 -25.304 -56.026 -99.200 -91.000 TRP6 20 1.020 -40.040 -24.016 -54.590 -99.200 -91.000 PHE 36 1.000 -34.990 -15.895 -52.740 -99.200 -91.000 HIS 47 0.900 -43.785 -22.155 -68.601 -99.200 -91.000 TYR 73 0.840 -29.285 -8.436 -79.983 -99.200 -91.000 PHE 76 1.000 -25.055 -8.853 -73.170 -99.200 -91.000 TRP 94 1.040 -24.408 -29.654 -65.126 -99.200 -91.000 TRP6 94 1.020 -22.766 -31.213 -65.806 -99.200 -91.000 HIS 106 0.900 -20.405 -34.920 -55.257 -99.200 -91.000 TYR 120 0.840 -21.112 -19.185 -44.461 -99.200 -91.000 TYR 126 0.840 -41.092 -24.983 -40.239 -99.200 -91.000 PHE 128 1.000 -34.861 -19.928 -44.476 -99.200 -91.000 TYR 142 0.840 -23.426 -24.670 -37.554 -99.200 -91.000 TRP 148 1.040 -28.081 -9.459 -42.081 -99.200 -91.000 TRP6 148 1.020 -27.885 -11.810 -42.075 -99.200 -91.000 PHE 150 1.000 -21.364 -2.305 -39.407 -99.200 -91.000 PHE 153 1.000 -26.601 1.607 -38.001 -99.200 -91.000 HIS 159 0.900 -24.132 7.236 -51.918 -99.200 -91.000 HIS 160 0.900 -21.139 10.311 -42.950 -99.200 -91.000 PHE 173 1.000 -19.020 -7.389 -36.759 -99.200 -91.000 HIS 191 0.900 -27.387 -8.504 -46.832 -99.200 -91.000 TRP 194 1.040 -22.965 0.120 -46.104 -99.200 -91.000 TRP6 194 1.020 -23.902 2.009 -45.009 -99.200 -91.000 HIS 197 0.900 -17.189 8.315 -45.600 -99.200 -91.000 TYR 209 0.840 -14.515 -5.373 -33.004 -99.200 -91.000 TRP 213 1.040 -16.746 -13.450 -46.078 -99.200 -91.000 TRP6 213 1.020 -16.508 -15.779 -46.548 -99.200 -91.000 PHE 250 1.000 -18.588 -14.621 -60.024 -99.200 -91.000 HIS 251 0.900 -10.654 -13.083 -66.858 -99.200 -91.000 PHE 261 1.000 -11.845 -15.214 -47.828 -99.200 -91.000 TRP 268 1.040 -29.972 -15.232 -57.553 -99.200 -91.000 TRP6 268 1.020 -29.439 -14.093 -55.547 -99.200 -91.000 HIS 285 0.900 -7.355 -15.166 -61.189 -99.200 -91.000 HIS 292 0.900 -26.757 -16.482 -51.208 -99.200 -91.000 HIS 303 0.900 -24.701 -32.501 -55.702 -99.200 -91.000 HIS 307 0.900 -16.018 -30.415 -59.958 -99.200 -91.000 PHE 313 1.000 -15.837 -21.812 -43.668 -99.200 -91.000 TRP 324 1.040 -38.675 -22.557 -45.722 -99.200 -91.000 TRP6 324 1.020 -38.691 -22.727 -48.075 -99.200 -91.000 TYR 325 0.840 -34.106 -24.703 -47.347 -99.200 -91.000 HIS 331 0.900 -34.106 -38.471 -49.834 -99.200 -91.000 HIS 355 0.900 -46.716 -32.056 -50.027 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3dipA1 LEU 1 HA -0.02 -0.04 0.20 -0.75 4.35 3.74 3dipA1 PRO 2 HA -0.02 -0.02 0.10 -0.51 4.44 3.99 3dipA1 PRO 2 HB2 -0.03 -0.04 0.09 -0.04 2.28 2.26 3dipA1 PRO 2 HB3 -0.02 -0.07 0.07 -0.04 2.02 1.96 3dipA1 PRO 2 HG2 -0.03 0.04 0.08 -0.04 2.03 2.08 3dipA1 PRO 2 HG3 -0.02 0.06 0.08 -0.04 2.03 2.12 3dipA1 PRO 2 HD2 -0.03 0.05 0.10 -0.04 3.68 3.75 3dipA1 PRO 2 HD3 -0.02 0.17 0.17 -0.04 3.65 3.93 3dipA1 ARG 3 H -0.01 0.06 0.22 -0.55 8.46 8.18 3dipA1 ARG 3 HA -0.02 0.15 0.85 -0.75 4.34 4.57 3dipA1 ARG 3 HB2 -0.01 -0.11 0.08 -0.04 1.90 1.82 3dipA1 ARG 3 HB3 -0.01 0.07 -0.11 -0.04 1.80 1.71 3dipA1 ARG 3 HG2 -0.02 0.02 -0.33 -0.04 1.67 1.30 3dipA1 ARG 3 HG3 -0.02 0.18 -0.04 -0.04 1.67 1.75 3dipA1 ARG 3 HD2 -0.01 -0.00 0.05 -0.04 3.22 3.21 3dipA1 ARG 3 HD3 -0.01 -0.00 0.04 -0.04 3.22 3.21 3dipA1 ILE 4 H -0.02 0.79 0.26 -0.55 8.25 8.73 3dipA1 ILE 4 HA -0.01 0.12 0.79 -0.75 4.18 4.33 3dipA1 ILE 4 HB -0.01 0.15 0.16 -0.04 1.89 2.14 3dipA1 ILE 4 HG12 -0.03 -0.05 -0.04 -0.04 1.49 1.33 3dipA1 ILE 4 HG13 -0.03 -0.06 0.01 -0.04 1.21 1.09 3dipA1 ILE 4 HG23 -0.01 -0.02 -0.17 -0.04 0.93 0.69 3dipA1 ILE 4 HD13 -0.03 0.01 -0.09 -0.04 0.88 0.73 3dipA1 THR 5 H -0.00 0.62 0.37 -0.55 8.28 8.72 3dipA1 THR 5 HA 0.00 0.18 0.88 -0.75 4.39 4.69 3dipA1 THR 5 HB 0.01 0.06 -0.03 -0.04 4.32 4.31 3dipA1 THR 5 HG23 -0.00 0.02 -0.13 -0.04 1.22 1.06 3dipA1 ALA 6 H 0.01 0.27 0.28 -0.55 8.40 8.41 3dipA1 ALA 6 HA 0.03 0.23 0.67 -0.75 4.34 4.51 3dipA1 ALA 6 HB3 0.03 -0.00 -0.28 -0.04 1.41 1.12 3dipA1 LEU 7 H 0.06 0.57 0.26 -0.55 8.37 8.71 3dipA1 LEU 7 HA 0.03 0.25 0.97 -0.75 4.35 4.84 3dipA1 LEU 7 HB2 0.00 0.01 -0.17 -0.04 1.64 1.44 3dipA1 LEU 7 HB3 0.02 -0.04 0.08 -0.04 1.64 1.65 3dipA1 LEU 7 HG -0.02 0.02 -0.01 -0.04 1.64 1.59 3dipA1 LEU 7 HD13 -0.06 0.00 -0.10 -0.04 0.93 0.73 3dipA1 LEU 7 HD23 -0.18 0.01 -0.33 -0.04 0.89 0.34 3dipA1 ARG 8 H 0.06 0.69 0.40 -0.55 8.46 9.05 3dipA1 ARG 8 HA 0.18 0.35 1.16 -0.75 4.34 5.28 3dipA1 ARG 8 HB2 0.07 -0.03 -0.07 -0.04 1.90 1.83 3dipA1 ARG 8 HB3 0.07 -0.08 0.10 -0.04 1.80 1.85 3dipA1 ARG 8 HG2 0.09 -0.06 -0.27 -0.04 1.67 1.38 3dipA1 ARG 8 HG3 0.09 0.15 0.01 -0.04 1.67 1.88 3dipA1 ARG 8 HD2 0.04 0.01 -0.11 -0.04 3.22 3.13 3dipA1 ARG 8 HD3 0.04 0.01 -0.10 -0.04 3.22 3.13 3dipA1 THR 9 H 0.23 0.60 0.40 -0.55 8.28 8.96 3dipA1 THR 9 HA 0.14 0.36 1.17 -0.75 4.39 5.31 3dipA1 THR 9 HB 0.13 0.01 0.04 -0.04 4.32 4.46 3dipA1 THR 9 HG23 -0.02 -0.02 -0.12 -0.04 1.22 1.02 3dipA1 ILE 10 H 0.22 0.55 0.36 -0.55 8.25 8.84 3dipA1 ILE 10 HA 0.14 0.36 1.01 -0.75 4.18 4.93 3dipA1 ILE 10 HB 0.28 -0.11 0.07 -0.04 1.89 2.09 3dipA1 ILE 10 HG12 0.07 0.09 -0.08 -0.04 1.49 1.52 3dipA1 ILE 10 HG13 0.12 -0.07 -0.64 -0.04 1.21 0.57 3dipA1 ILE 10 HG23 0.12 -0.00 -0.22 -0.04 0.93 0.78 3dipA1 ILE 10 HD13 0.03 -0.02 -0.16 -0.04 0.88 0.69 3dipA1 ARG 11 H 0.13 0.58 0.29 -0.55 8.46 8.91 3dipA1 ARG 11 HA 0.22 0.16 0.83 -0.75 4.34 4.79 3dipA1 ARG 11 HB2 0.08 -0.02 0.13 -0.04 1.90 2.05 3dipA1 ARG 11 HB3 0.07 0.04 0.00 -0.04 1.80 1.86 3dipA1 ARG 11 HG2 0.05 0.14 0.12 -0.04 1.67 1.94 3dipA1 ARG 11 HG3 0.08 -0.05 -0.22 -0.04 1.67 1.44 3dipA1 ARG 11 HD2 0.01 0.05 -0.09 -0.04 3.22 3.15 3dipA1 ARG 11 HD3 0.01 -0.01 -0.25 -0.04 3.22 2.93 3dipA1 LEU 12 H 0.22 0.30 0.10 -0.55 8.37 8.44 3dipA1 LEU 12 HA 0.09 0.30 0.91 -0.75 4.35 4.90 3dipA1 LEU 12 HB2 0.17 -0.11 0.04 -0.04 1.64 1.70 3dipA1 LEU 12 HB3 0.08 0.04 -0.01 -0.04 1.64 1.70 3dipA1 LEU 12 HG 0.34 -0.06 -0.20 -0.04 1.64 1.68 3dipA1 LEU 12 HD13 -0.01 -0.00 -0.06 -0.04 0.93 0.81 3dipA1 LEU 12 HD23 0.04 0.05 -0.21 -0.04 0.89 0.73 3dipA1 PRO 13 HA 0.01 0.06 0.14 -0.51 4.44 4.14 3dipA1 PRO 13 HB2 0.00 0.01 -0.00 -0.04 2.28 2.25 3dipA1 PRO 13 HB3 0.01 0.05 0.07 -0.04 2.02 2.11 3dipA1 PRO 13 HG2 0.01 -0.01 0.03 -0.04 2.03 2.02 3dipA1 PRO 13 HG3 0.02 0.11 0.07 -0.04 2.03 2.19 3dipA1 PRO 13 HD2 0.04 0.07 0.05 -0.04 3.68 3.79 3dipA1 PRO 13 HD3 0.04 0.29 -0.16 -0.04 3.65 3.78 3dipA1 GLU 14 H 0.01 0.04 -0.46 -0.55 8.60 7.65 3dipA1 GLU 14 HA -0.05 0.13 0.51 -0.75 4.29 4.13 3dipA1 GLU 14 HB2 -0.03 -0.05 -0.01 -0.04 2.09 1.96 3dipA1 GLU 14 HB3 -0.10 0.04 -0.02 -0.04 1.99 1.87 3dipA1 GLU 14 HG2 -0.03 0.03 0.01 -0.04 2.34 2.30 3dipA1 GLU 14 HG3 -0.01 -0.01 -0.03 -0.04 2.34 2.25 3dipA1 ARG 15 H -0.00 0.25 -0.26 -0.55 8.46 7.90 3dipA1 ARG 15 HA -0.14 0.21 0.80 -0.75 4.34 4.46 3dipA1 ARG 15 HB2 0.14 -0.04 0.21 -0.04 1.90 2.16 3dipA1 ARG 15 HB3 -0.07 -0.06 0.13 -0.04 1.80 1.76 3dipA1 ARG 15 HG2 -0.20 -0.08 -0.23 -0.04 1.67 1.11 3dipA1 ARG 15 HG3 -0.33 -0.04 -0.04 -0.04 1.67 1.22 3dipA1 ARG 15 HD2 -1.53 -0.01 -0.02 -0.04 3.22 1.61 3dipA1 ARG 15 HD3 -0.53 0.22 0.02 -0.04 3.22 2.89 3dipA1 PRO 16 HA -0.02 0.15 0.28 -0.51 4.44 4.34 3dipA1 PRO 16 HB2 -0.05 -0.07 0.01 -0.04 2.28 2.12 3dipA1 PRO 16 HB3 -0.03 0.11 0.08 -0.04 2.02 2.13 3dipA1 PRO 16 HG2 -0.06 -0.05 0.04 -0.04 2.03 1.92 3dipA1 PRO 16 HG3 -0.04 0.10 0.05 -0.04 2.03 2.09 3dipA1 PRO 16 HD2 -0.07 0.08 0.10 -0.04 3.68 3.75 3dipA1 PRO 16 HD3 -0.06 0.30 -0.35 -0.04 3.65 3.50 3dipA1 LYS 17 H -0.09 0.14 -0.24 -0.55 8.42 7.67 3dipA1 LYS 17 HA -0.23 0.02 0.71 -0.75 4.32 4.07 3dipA1 LYS 17 HB2 -0.38 0.10 0.06 -0.04 1.87 1.62 3dipA1 LYS 17 HB3 -1.08 -0.20 0.15 -0.04 1.79 0.62 3dipA1 LYS 17 HG2 -0.26 -0.08 0.06 -0.04 1.46 1.13 3dipA1 LYS 17 HG3 -0.15 0.04 -0.03 -0.04 1.46 1.28 3dipA1 LYS 17 HD2 -0.06 0.07 0.02 -0.04 1.69 1.68 3dipA1 LYS 17 HD3 -0.32 -0.03 0.03 -0.04 1.68 1.31 3dipA1 LYS 17 HE2 -0.09 -0.04 0.02 -0.04 2.99 2.84 3dipA1 LYS 17 HE3 -0.03 0.06 0.02 -0.04 2.99 3.00 3dipA1 LEU 18 H -0.07 0.27 -0.22 -0.55 8.37 7.80 3dipA1 LEU 18 HA -0.12 0.18 0.72 -0.75 4.35 4.37 3dipA1 LEU 18 HB2 -0.10 0.10 0.12 -0.04 1.64 1.71 3dipA1 LEU 18 HB3 -1.06 -0.01 0.01 -0.04 1.64 0.54 3dipA1 LEU 18 HG 0.41 -0.10 -0.15 -0.04 1.64 1.76 3dipA1 LEU 18 HD13 0.53 0.05 -0.04 -0.04 0.93 1.43 3dipA1 LEU 18 HD23 -0.08 0.02 -0.16 -0.04 0.89 0.63 3dipA1 ILE 19 H -0.46 0.44 0.33 -0.55 8.25 8.01 3dipA1 ILE 19 HA -0.12 0.28 0.63 -0.75 4.18 4.22 3dipA1 ILE 19 HB -0.06 0.04 -0.04 -0.04 1.89 1.78 3dipA1 ILE 19 HG12 0.03 0.04 -0.16 -0.04 1.49 1.35 3dipA1 ILE 19 HG13 0.06 0.12 0.01 -0.04 1.21 1.36 3dipA1 ILE 19 HG23 -0.07 -0.03 -0.13 -0.04 0.93 0.67 3dipA1 ILE 19 HD13 0.03 0.00 -0.08 -0.04 0.88 0.80 3dipA1 TRP 20 H 0.31 0.63 0.37 -0.55 7.97 8.74 3dipA1 TRP 20 HA 0.05 0.17 1.21 -0.75 4.62 5.30 3dipA1 TRP 20 HB2 0.04 -0.00 0.16 -0.04 3.23 3.39 3dipA1 TRP 20 HB3 0.03 0.05 0.07 -0.04 3.23 3.34 3dipA1 TRP 20 HD1 0.02 0.09 0.03 -0.04 7.22 7.32 3dipA1 TRP 20 HE1 -0.00 -0.17 -0.03 -0.04 10.20 9.95 3dipA1 TRP 20 HE3 0.06 0.16 -0.09 -0.04 7.59 7.68 3dipA1 TRP 20 HZ2 0.25 -0.05 -0.01 -0.04 7.44 7.59 3dipA1 TRP 20 HZ3 0.08 -0.01 -0.08 -0.04 7.13 7.07 3dipA1 TRP 20 HH2 0.27 0.03 -0.03 -0.04 7.19 7.41 3dipA1 VAL 21 H 0.18 0.69 0.27 -0.55 8.24 8.83 3dipA1 VAL 21 HA 0.11 0.41 1.16 -0.75 4.13 5.06 3dipA1 VAL 21 HB 0.03 -0.04 -0.19 -0.04 2.12 1.88 3dipA1 VAL 21 HG13 0.05 -0.05 -0.32 -0.04 0.97 0.60 3dipA1 VAL 21 HG23 0.01 0.03 -0.12 -0.04 0.95 0.83 3dipA1 GLU 22 H 0.08 0.76 0.38 -0.55 8.60 9.28 3dipA1 GLU 22 HA 0.06 0.41 1.14 -0.75 4.29 5.15 3dipA1 GLU 22 HB2 0.06 -0.03 0.08 -0.04 2.09 2.16 3dipA1 GLU 22 HB3 0.04 -0.01 -0.05 -0.04 1.99 1.94 3dipA1 GLU 22 HG2 0.06 0.05 -0.05 -0.04 2.34 2.36 3dipA1 GLU 22 HG3 0.09 -0.06 -0.29 -0.04 2.34 2.04 3dipA1 VAL 23 H 0.03 0.64 0.34 -0.55 8.24 8.71 3dipA1 VAL 23 HA 0.02 0.27 1.15 -0.75 4.13 4.82 3dipA1 VAL 23 HB 0.01 -0.07 0.09 -0.04 2.12 2.10 3dipA1 VAL 23 HG13 -0.01 0.02 -0.11 -0.04 0.97 0.83 3dipA1 VAL 23 HG23 0.01 0.00 -0.16 -0.04 0.95 0.76 3dipA1 GLU 24 H 0.01 0.49 0.26 -0.55 8.60 8.82 3dipA1 GLU 24 HA 0.01 0.33 0.96 -0.75 4.29 4.83 3dipA1 GLU 24 HB2 0.02 -0.06 0.09 -0.04 2.09 2.10 3dipA1 GLU 24 HB3 0.01 0.07 -0.04 -0.04 1.99 1.98 3dipA1 GLU 24 HG2 0.01 0.13 -0.07 -0.04 2.34 2.36 3dipA1 GLU 24 HG3 0.02 -0.06 -0.20 -0.04 2.34 2.06 3dipA1 THR 25 H -0.00 0.62 0.33 -0.55 8.28 8.68 3dipA1 THR 25 HA -0.01 0.27 1.05 -0.75 4.39 4.95 3dipA1 THR 25 HB -0.01 -0.10 -0.00 -0.04 4.32 4.16 3dipA1 THR 25 HG23 -0.02 0.03 -0.31 -0.04 1.22 0.87 3dipA1 GLU 26 H -0.01 0.59 0.25 -0.55 8.60 8.89 3dipA1 GLU 26 HA -0.00 0.08 0.37 -0.75 4.29 3.99 3dipA1 GLU 26 HB2 -0.01 -0.11 0.11 -0.04 2.09 2.03 3dipA1 GLU 26 HB3 -0.01 0.05 0.03 -0.04 1.99 2.02 3dipA1 GLU 26 HG2 -0.00 0.04 0.06 -0.04 2.34 2.40 3dipA1 GLU 26 HG3 -0.01 0.13 0.12 -0.04 2.34 2.54 3dipA1 ASP 27 H -0.01 0.01 -0.55 -0.55 8.40 7.30 3dipA1 ASP 27 HA -0.00 0.19 0.57 -0.75 4.63 4.63 3dipA1 ASP 27 HB2 -0.01 0.07 0.16 -0.04 2.71 2.89 3dipA1 ASP 27 HB3 -0.01 -0.01 0.04 -0.04 2.70 2.68 3dipA1 GLY 28 H -0.00 0.38 -0.33 -0.55 8.43 7.93 3dipA1 GLY 28 HA2 0.00 0.00 0.27 -0.51 4.01 3.78 3dipA1 GLY 28 HA3 0.00 0.13 0.53 -0.51 4.01 4.17 3dipA1 LEU 29 H -0.00 -0.02 -0.21 -0.55 8.37 7.58 3dipA1 LEU 29 HA 0.00 0.17 0.59 -0.75 4.35 4.37 3dipA1 LEU 29 HB2 -0.00 -0.09 -0.00 -0.04 1.64 1.50 3dipA1 LEU 29 HB3 0.00 0.04 -0.00 -0.04 1.64 1.63 3dipA1 LEU 29 HG -0.00 0.03 -0.18 -0.04 1.64 1.45 3dipA1 LEU 29 HD13 -0.01 0.00 -0.09 -0.04 0.93 0.80 3dipA1 LEU 29 HD23 0.00 0.03 -0.12 -0.04 0.89 0.75 3dipA1 THR 30 H 0.01 0.22 0.19 -0.55 8.28 8.14 3dipA1 THR 30 HA 0.01 0.36 0.92 -0.75 4.39 4.92 3dipA1 THR 30 HB 0.02 -0.03 -0.07 -0.04 4.32 4.20 3dipA1 THR 30 HG23 0.01 0.02 -0.13 -0.04 1.22 1.08 3dipA1 GLY 31 H 0.02 0.78 0.35 -0.55 8.43 9.03 3dipA1 GLY 31 HA2 0.03 0.09 0.91 -0.51 4.01 4.52 3dipA1 GLY 31 HA3 0.02 0.17 0.43 -0.51 4.01 4.12 3dipA1 LEU 32 H 0.05 0.15 0.29 -0.55 8.37 8.32 3dipA1 LEU 32 HA 0.09 0.37 1.25 -0.75 4.35 5.30 3dipA1 LEU 32 HB2 0.06 -0.02 0.07 -0.04 1.64 1.70 3dipA1 LEU 32 HB3 0.07 0.02 0.20 -0.04 1.64 1.89 3dipA1 LEU 32 HG 0.18 -0.00 -0.15 -0.04 1.64 1.63 3dipA1 LEU 32 HD13 0.18 0.03 0.06 -0.04 0.93 1.16 3dipA1 LEU 32 HD23 0.05 -0.05 -0.08 -0.04 0.89 0.76 3dipA1 GLY 33 H 0.13 0.73 0.48 -0.55 8.43 9.22 3dipA1 GLY 33 HA2 0.09 0.06 0.66 -0.51 4.01 4.30 3dipA1 GLY 33 HA3 0.07 0.32 0.51 -0.51 4.01 4.40 3dipA1 GLU 34 H 0.03 0.36 0.33 -0.55 8.60 8.77 3dipA1 GLU 34 HA -0.17 0.32 0.99 -0.75 4.29 4.68 3dipA1 GLU 34 HB2 0.01 0.08 -0.17 -0.04 2.09 1.97 3dipA1 GLU 34 HB3 -0.02 -0.15 -0.09 -0.04 1.99 1.69 3dipA1 GLU 34 HG2 -0.24 0.10 -0.10 -0.04 2.34 2.05 3dipA1 GLU 34 HG3 -0.87 0.12 0.06 -0.04 2.34 1.61 3dipA1 THR 35 H -0.18 0.55 0.38 -0.55 8.28 8.48 3dipA1 THR 35 HA -0.00 -0.01 0.20 -0.75 4.39 3.82 3dipA1 THR 35 HB 0.07 0.11 0.26 -0.04 4.32 4.72 3dipA1 THR 35 HG23 0.05 -0.01 -0.22 -0.04 1.22 0.99 3dipA1 PHE 36 H 0.38 0.34 0.18 -0.55 8.34 8.68 3dipA1 PHE 36 HA 0.01 0.25 0.85 -0.75 4.62 4.98 3dipA1 PHE 36 HB2 -0.07 -0.09 -0.35 -0.04 3.15 2.60 3dipA1 PHE 36 HB3 0.14 0.01 -0.05 -0.04 3.06 3.12 3dipA1 PHE 36 HD2 0.28 0.01 -0.20 -0.04 7.28 7.32 3dipA1 PHE 36 HE2 0.16 0.03 -0.08 -0.04 7.38 7.45 3dipA1 PHE 36 HZ 0.13 0.03 -0.02 -0.04 7.32 7.41 3dipA1 ARG 37 H -0.70 0.26 0.18 -0.55 8.46 7.65 3dipA1 ARG 37 HA -0.32 -0.07 0.49 -0.75 4.34 3.68 3dipA1 ARG 37 HB2 0.00 0.22 0.25 -0.04 1.90 2.33 3dipA1 ARG 37 HB3 -0.12 -0.05 0.09 -0.04 1.80 1.68 3dipA1 ARG 37 HG2 -0.32 -0.01 0.03 -0.04 1.67 1.32 3dipA1 ARG 37 HG3 -0.01 -0.08 -0.33 -0.04 1.67 1.21 3dipA1 ARG 37 HD2 0.40 -0.01 -0.07 -0.04 3.22 3.50 3dipA1 ARG 37 HD3 -0.07 0.04 -0.02 -0.04 3.22 3.13 3dipA1 GLY 38 H -0.12 0.12 0.16 -0.55 8.43 8.05 3dipA1 GLY 38 HA2 -0.07 0.01 0.38 -0.51 4.01 3.82 3dipA1 GLY 38 HA3 -0.06 0.08 0.48 -0.51 4.01 3.99 3dipA1 ALA 39 H -0.08 0.18 -0.06 -0.55 8.40 7.89 3dipA1 ALA 39 HA -0.04 0.11 0.10 -0.75 4.34 3.75 3dipA1 ALA 39 HB3 -0.07 0.08 -0.17 -0.04 1.41 1.22 3dipA1 GLN 40 H -0.03 0.07 -0.15 -0.55 8.47 7.82 3dipA1 GLN 40 HA 0.01 0.16 0.56 -0.75 4.36 4.33 3dipA1 GLN 40 HB2 -0.01 -0.05 0.07 -0.04 2.15 2.11 3dipA1 GLN 40 HB3 0.00 0.05 -0.04 -0.04 2.02 1.99 3dipA1 GLN 40 HG2 0.01 0.05 -0.00 -0.04 2.40 2.42 3dipA1 GLN 40 HG3 -0.01 0.01 -0.01 -0.04 2.39 2.34 3dipA1 GLN 40 HE21 -0.01 0.03 -0.00 -0.04 6.97 6.94 3dipA1 GLN 40 HE22 -0.01 0.01 0.00 -0.04 7.69 7.65 3dipA1 ALA 41 H -0.02 0.06 -0.19 -0.55 8.40 7.71 3dipA1 ALA 41 HA -0.00 0.06 0.44 -0.75 4.34 4.09 3dipA1 ALA 41 HB3 -0.02 0.05 0.11 -0.04 1.41 1.51 3dipA1 VAL 42 H -0.01 0.56 -0.16 -0.55 8.24 8.08 3dipA1 VAL 42 HA 0.00 0.03 0.30 -0.75 4.13 3.71 3dipA1 VAL 42 HB -0.00 0.07 0.01 -0.04 2.12 2.15 3dipA1 VAL 42 HG13 0.01 -0.02 -0.23 -0.04 0.97 0.69 3dipA1 VAL 42 HG23 0.02 0.06 -0.02 -0.04 0.95 0.97 3dipA1 GLU 43 H 0.02 0.58 -0.18 -0.55 8.60 8.47 3dipA1 GLU 43 HA 0.04 -0.01 0.38 -0.75 4.29 3.95 3dipA1 GLU 43 HB2 0.05 0.15 0.14 -0.04 2.09 2.40 3dipA1 GLU 43 HB3 0.06 0.09 0.13 -0.04 1.99 2.24 3dipA1 GLU 43 HG2 0.27 -0.04 -0.13 -0.04 2.34 2.40 3dipA1 GLU 43 HG3 0.16 -0.02 -0.03 -0.04 2.34 2.41 3dipA1 ALA 44 H 0.04 0.65 -0.19 -0.55 8.40 8.35 3dipA1 ALA 44 HA 0.08 -0.01 0.40 -0.75 4.34 4.05 3dipA1 ALA 44 HB3 0.03 0.02 0.11 -0.04 1.41 1.53 3dipA1 VAL 45 H 0.02 0.63 -0.07 -0.55 8.24 8.26 3dipA1 VAL 45 HA 0.02 -0.01 0.38 -0.75 4.13 3.76 3dipA1 VAL 45 HB 0.00 0.15 0.13 -0.04 2.12 2.36 3dipA1 VAL 45 HG13 0.01 -0.01 -0.09 -0.04 0.97 0.84 3dipA1 VAL 45 HG23 0.01 0.03 -0.14 -0.04 0.95 0.80 3dipA1 LEU 46 H -0.03 0.69 -0.12 -0.55 8.37 8.37 3dipA1 LEU 46 HA -0.08 -0.06 0.30 -0.75 4.35 3.76 3dipA1 LEU 46 HB2 -0.21 0.16 0.13 -0.04 1.64 1.68 3dipA1 LEU 46 HB3 -0.30 -0.04 -0.06 -0.04 1.64 1.20 3dipA1 LEU 46 HG -0.04 0.03 0.02 -0.04 1.64 1.61 3dipA1 LEU 46 HD13 -0.04 -0.02 -0.21 -0.04 0.93 0.62 3dipA1 LEU 46 HD23 -0.04 0.00 -0.06 -0.04 0.89 0.75 3dipA1 HIS 47 H 0.01 0.48 -0.24 -0.55 8.41 8.11 3dipA1 HIS 47 HA 0.02 0.06 0.57 -0.75 4.63 4.52 3dipA1 HIS 47 HB2 0.01 0.05 0.07 -0.04 3.26 3.35 3dipA1 HIS 47 HB3 0.01 0.00 -0.05 -0.04 3.20 3.12 3dipA1 HIS 47 HD2 0.02 0.04 -0.08 -0.04 6.97 6.91 3dipA1 HIS 47 HE1 0.03 0.19 -0.18 -0.04 7.75 7.75 3dipA1 GLU 48 H 0.08 0.69 0.16 -0.55 8.60 8.99 3dipA1 GLU 48 HA 0.05 0.07 0.60 -0.75 4.29 4.26 3dipA1 GLU 48 HB2 0.04 -0.06 0.10 -0.04 2.09 2.13 3dipA1 GLU 48 HB3 0.04 0.12 0.12 -0.04 1.99 2.22 3dipA1 GLU 48 HG2 0.02 0.01 -0.26 -0.04 2.34 2.08 3dipA1 GLU 48 HG3 0.02 0.00 0.04 -0.04 2.34 2.36 3dipA1 GLN 49 H 0.02 0.46 -0.10 -0.55 8.47 8.31 3dipA1 GLN 49 HA 0.02 0.22 0.93 -0.75 4.36 4.78 3dipA1 GLN 49 HB2 0.02 0.04 0.11 -0.04 2.15 2.28 3dipA1 GLN 49 HB3 0.02 -0.03 -0.03 -0.04 2.02 1.95 3dipA1 GLN 49 HG2 0.02 0.03 -0.11 -0.04 2.40 2.30 3dipA1 GLN 49 HG3 0.02 -0.09 -0.26 -0.04 2.39 2.02 3dipA1 GLN 49 HE21 0.04 -0.05 -0.01 -0.04 6.97 6.90 3dipA1 GLN 49 HE22 0.04 0.03 -0.02 -0.04 7.69 7.70 3dipA1 THR 50 H -0.01 0.49 0.12 -0.55 8.28 8.34 3dipA1 THR 50 HA 0.00 0.06 0.31 -0.75 4.39 4.01 3dipA1 THR 50 HB -0.04 0.13 0.17 -0.04 4.32 4.53 3dipA1 THR 50 HG23 -0.01 -0.02 -0.13 -0.04 1.22 1.03 3dipA1 ALA 51 H -0.02 0.71 0.13 -0.55 8.40 8.66 3dipA1 ALA 51 HA -0.00 -0.07 0.37 -0.75 4.34 3.88 3dipA1 ALA 51 HB3 0.03 0.04 0.07 -0.04 1.41 1.52 3dipA1 PRO 52 HA 0.01 0.04 0.52 -0.51 4.44 4.50 3dipA1 PRO 52 HB2 0.01 0.03 -0.09 -0.04 2.28 2.19 3dipA1 PRO 52 HB3 0.01 -0.03 0.08 -0.04 2.02 2.04 3dipA1 PRO 52 HG2 0.02 0.17 -0.11 -0.04 2.03 2.07 3dipA1 PRO 52 HG3 0.02 0.12 -0.01 -0.04 2.03 2.12 3dipA1 PRO 52 HD2 0.02 -0.05 -0.49 -0.04 3.68 3.12 3dipA1 PRO 52 HD3 0.04 0.15 -0.03 -0.04 3.65 3.76 3dipA1 ALA 53 H 0.01 0.31 -0.52 -0.55 8.40 7.65 3dipA1 ALA 53 HA 0.00 0.07 0.48 -0.75 4.34 4.14 3dipA1 ALA 53 HB3 0.01 -0.00 0.07 -0.04 1.41 1.44 3dipA1 ILE 54 H -0.00 0.32 -0.04 -0.55 8.25 7.98 3dipA1 ILE 54 HA -0.01 0.16 0.81 -0.75 4.18 4.38 3dipA1 ILE 54 HB -0.02 -0.08 -0.01 -0.04 1.89 1.74 3dipA1 ILE 54 HG12 -0.01 0.23 -0.10 -0.04 1.49 1.57 3dipA1 ILE 54 HG13 -0.01 0.03 -0.17 -0.04 1.21 1.02 3dipA1 ILE 54 HG23 -0.01 0.00 -0.12 -0.04 0.93 0.76 3dipA1 ILE 54 HD13 -0.01 -0.04 -0.14 -0.04 0.88 0.65 3dipA1 ILE 55 H 0.00 0.45 -0.00 -0.55 8.25 8.15 3dipA1 ILE 55 HA -0.00 -0.01 0.35 -0.75 4.18 3.76 3dipA1 ILE 55 HB 0.01 0.12 0.08 -0.04 1.89 2.06 3dipA1 ILE 55 HG12 0.01 -0.07 -0.35 -0.04 1.49 1.03 3dipA1 ILE 55 HG13 0.01 -0.02 -0.08 -0.04 1.21 1.08 3dipA1 ILE 55 HG23 0.01 -0.01 -0.12 -0.04 0.93 0.76 3dipA1 ILE 55 HD13 0.03 -0.03 -0.26 -0.04 0.88 0.58 3dipA1 GLY 56 H -0.01 0.64 0.32 -0.55 8.43 8.84 3dipA1 GLY 56 HA2 -0.01 -0.05 0.38 -0.51 4.01 3.83 3dipA1 GLY 56 HA3 -0.00 0.14 0.73 -0.51 4.01 4.36 3dipA1 ARG 57 H -0.01 0.50 -0.31 -0.55 8.46 8.09 3dipA1 ARG 57 HA -0.02 0.04 0.62 -0.75 4.34 4.23 3dipA1 ARG 57 HB2 -0.02 0.16 0.13 -0.04 1.90 2.12 3dipA1 ARG 57 HB3 -0.03 -0.03 0.04 -0.04 1.80 1.74 3dipA1 ARG 57 HG2 -0.01 -0.06 -0.03 -0.04 1.67 1.52 3dipA1 ARG 57 HG3 -0.01 0.14 -0.10 -0.04 1.67 1.66 3dipA1 ARG 57 HD2 -0.01 0.08 0.05 -0.04 3.22 3.30 3dipA1 ARG 57 HD3 -0.02 -0.04 0.06 -0.04 3.22 3.18 3dipA1 ALA 58 H -0.03 0.12 0.17 -0.55 8.40 8.11 3dipA1 ALA 58 HA -0.03 0.20 0.58 -0.75 4.34 4.34 3dipA1 ALA 58 HB3 -0.03 0.01 0.06 -0.04 1.41 1.40 3dipA1 ALA 59 H -0.05 0.66 0.34 -0.55 8.40 8.80 3dipA1 ALA 59 HA -0.07 0.07 0.29 -0.75 4.34 3.87 3dipA1 ALA 59 HB3 -0.06 0.00 -0.00 -0.04 1.41 1.31 3dipA1 GLU 60 H -0.08 0.14 -0.39 -0.55 8.60 7.72 3dipA1 GLU 60 HA -0.17 0.11 0.38 -0.75 4.29 3.86 3dipA1 GLU 60 HB2 -0.09 0.02 0.09 -0.04 2.09 2.07 3dipA1 GLU 60 HB3 -0.07 0.04 0.03 -0.04 1.99 1.95 3dipA1 GLU 60 HG2 -0.06 -0.05 -0.13 -0.04 2.34 2.06 3dipA1 GLU 60 HG3 -0.07 -0.03 -0.26 -0.04 2.34 1.94 3dipA1 ASN 61 H -0.10 0.41 -0.47 -0.55 8.53 7.83 3dipA1 ASN 61 HA -0.10 0.14 0.76 -0.75 4.76 4.81 3dipA1 ASN 61 HB2 -0.06 0.16 0.14 -0.04 2.88 3.08 3dipA1 ASN 61 HB3 -0.05 -0.13 0.14 -0.04 2.79 2.71 3dipA1 ASN 61 HD21 -0.03 0.03 -0.00 -0.04 7.03 6.99 3dipA1 ASN 61 HD22 -0.04 0.02 0.04 -0.04 7.74 7.73 3dipA1 ILE 62 H -0.26 0.48 -0.35 -0.55 8.25 7.57 3dipA1 ILE 62 HA -0.23 0.11 0.22 -0.75 4.18 3.53 3dipA1 ILE 62 HB -0.70 0.01 0.08 -0.04 1.89 1.23 3dipA1 ILE 62 HG12 -0.51 0.01 -0.07 -0.04 1.49 0.87 3dipA1 ILE 62 HG13 -0.45 0.07 -0.05 -0.04 1.21 0.73 3dipA1 ILE 62 HG23 -0.88 -0.02 -0.10 -0.04 0.93 -0.11 3dipA1 ILE 62 HD13 -1.33 0.00 -0.08 -0.04 0.88 -0.57 3dipA1 THR 63 H -0.10 0.19 -0.06 -0.55 8.28 7.76 3dipA1 THR 63 HA 0.04 0.04 0.36 -0.75 4.39 4.08 3dipA1 THR 63 HB 0.06 0.03 0.02 -0.04 4.32 4.39 3dipA1 THR 63 HG23 0.17 0.01 0.01 -0.04 1.22 1.37 3dipA1 SER 64 H -0.04 0.10 -0.30 -0.55 8.46 7.67 3dipA1 SER 64 HA -0.00 0.08 0.51 -0.75 4.49 4.32 3dipA1 SER 64 HB2 -0.02 0.00 0.05 -0.04 3.95 3.94 3dipA1 SER 64 HB3 -0.03 0.06 0.08 -0.04 3.93 4.00 3dipA1 ILE 65 H -0.04 0.60 -0.06 -0.55 8.25 8.20 3dipA1 ILE 65 HA -0.01 0.07 0.48 -0.75 4.18 3.97 3dipA1 ILE 65 HB -0.06 0.09 0.11 -0.04 1.89 1.98 3dipA1 ILE 65 HG12 -0.03 0.01 0.01 -0.04 1.49 1.44 3dipA1 ILE 65 HG13 -0.05 0.04 0.08 -0.04 1.21 1.24 3dipA1 ILE 65 HG23 -0.02 -0.02 -0.16 -0.04 0.93 0.69 3dipA1 ILE 65 HD13 -0.06 0.00 -0.14 -0.04 0.88 0.63 3dipA1 SER 66 H -0.01 0.54 -0.18 -0.55 8.46 8.26 3dipA1 SER 66 HA 0.03 0.01 0.34 -0.75 4.49 4.12 3dipA1 SER 66 HB2 0.06 -0.01 0.08 -0.04 3.95 4.05 3dipA1 SER 66 HB3 0.05 0.08 0.13 -0.04 3.93 4.15 3dipA1 SER 67 H 0.02 0.54 -0.18 -0.55 8.46 8.29 3dipA1 SER 67 HA 0.03 -0.05 0.35 -0.75 4.49 4.07 3dipA1 SER 67 HB2 0.01 0.11 0.20 -0.04 3.95 4.23 3dipA1 SER 67 HB3 0.01 -0.01 -0.03 -0.04 3.93 3.85 3dipA1 GLU 68 H 0.01 0.47 -0.27 -0.55 8.60 8.27 3dipA1 GLU 68 HA 0.02 0.04 0.38 -0.75 4.29 3.97 3dipA1 GLU 68 HB2 0.01 0.01 0.09 -0.04 2.09 2.15 3dipA1 GLU 68 HB3 0.01 0.10 0.14 -0.04 1.99 2.20 3dipA1 GLU 68 HG2 0.02 -0.02 -0.22 -0.04 2.34 2.09 3dipA1 GLU 68 HG3 0.01 -0.03 0.00 -0.04 2.34 2.28 3dipA1 LEU 69 H 0.02 0.62 -0.04 -0.55 8.37 8.43 3dipA1 LEU 69 HA 0.03 0.03 0.22 -0.75 4.35 3.88 3dipA1 LEU 69 HB2 0.03 0.03 0.09 -0.04 1.64 1.75 3dipA1 LEU 69 HB3 0.03 -0.10 0.03 -0.04 1.64 1.56 3dipA1 LEU 69 HG 0.01 0.22 0.02 -0.04 1.64 1.85 3dipA1 LEU 69 HD13 0.01 -0.03 -0.07 -0.04 0.93 0.79 3dipA1 LEU 69 HD23 0.01 -0.01 -0.08 -0.04 0.89 0.77 3dipA1 LEU 70 H 0.04 0.55 -0.35 -0.55 8.37 8.06 3dipA1 LEU 70 HA 0.07 -0.01 0.55 -0.75 4.35 4.21 3dipA1 LEU 70 HB2 0.05 0.16 0.05 -0.04 1.64 1.87 3dipA1 LEU 70 HB3 0.07 -0.17 0.13 -0.04 1.64 1.63 3dipA1 LEU 70 HG 0.06 0.14 0.04 -0.04 1.64 1.84 3dipA1 LEU 70 HD13 0.07 -0.05 -0.04 -0.04 0.93 0.87 3dipA1 LEU 70 HD23 0.08 -0.02 0.04 -0.04 0.89 0.94 3dipA1 ASN 71 H 0.04 0.48 -0.55 -0.55 8.53 7.96 3dipA1 ASN 71 HA 0.05 0.08 0.93 -0.75 4.76 5.07 3dipA1 ASN 71 HB2 0.01 0.25 0.17 -0.04 2.88 3.27 3dipA1 ASN 71 HB3 -0.02 -0.09 0.20 -0.04 2.79 2.84 3dipA1 ASN 71 HD21 -0.01 -0.14 -0.04 -0.04 7.03 6.80 3dipA1 ASN 71 HD22 0.01 0.36 0.01 -0.04 7.74 8.07 3dipA1 PRO 72 HA 0.10 0.10 0.43 -0.51 4.44 4.56 3dipA1 PRO 72 HB2 0.11 -0.03 0.03 -0.04 2.28 2.35 3dipA1 PRO 72 HB3 0.08 0.04 0.04 -0.04 2.02 2.15 3dipA1 PRO 72 HG2 0.15 -0.05 -0.37 -0.04 2.03 1.71 3dipA1 PRO 72 HG3 0.08 -0.06 -0.10 -0.04 2.03 1.90 3dipA1 PRO 72 HD2 0.16 0.10 -0.38 -0.04 3.68 3.53 3dipA1 PRO 72 HD3 0.09 0.36 -0.33 -0.04 3.65 3.72 3dipA1 TYR 73 H 0.22 0.10 0.15 -0.55 8.29 8.21 3dipA1 TYR 73 HA 0.05 0.12 0.36 -0.75 4.56 4.34 3dipA1 TYR 73 HB2 0.03 0.03 0.15 -0.04 3.06 3.23 3dipA1 TYR 73 HB3 0.05 -0.04 0.08 -0.04 2.98 3.02 3dipA1 TYR 73 HD2 0.03 0.01 -0.06 -0.04 7.15 7.08 3dipA1 TYR 73 HE2 0.02 -0.01 -0.00 -0.04 6.85 6.81 3dipA1 VAL 74 H 0.19 0.12 -0.14 -0.55 8.24 7.86 3dipA1 VAL 74 HA 0.11 0.19 0.81 -0.75 4.13 4.49 3dipA1 VAL 74 HB 0.02 -0.03 0.01 -0.04 2.12 2.08 3dipA1 VAL 74 HG13 0.13 0.01 -0.09 -0.04 0.97 0.98 3dipA1 VAL 74 HG23 0.10 -0.01 -0.02 -0.04 0.95 0.98 3dipA1 GLY 75 H -0.25 0.17 0.10 -0.55 8.43 7.90 3dipA1 GLY 75 HA2 -0.15 -0.02 0.29 -0.51 4.01 3.61 3dipA1 GLY 75 HA3 -0.04 0.06 0.65 -0.51 4.01 4.18 3dipA1 PHE 76 H -0.43 0.07 -0.11 -0.55 8.34 7.32 3dipA1 PHE 76 HA 0.00 0.15 0.43 -0.75 4.62 4.45 3dipA1 PHE 76 HB2 -0.01 -0.02 0.13 -0.04 3.15 3.21 3dipA1 PHE 76 HB3 -0.01 0.20 0.00 -0.04 3.06 3.20 3dipA1 PHE 76 HD2 -0.05 0.08 -0.26 -0.04 7.28 7.02 3dipA1 PHE 76 HE2 -0.11 0.08 0.01 -0.04 7.38 7.32 3dipA1 PHE 76 HZ -0.09 -0.02 0.01 -0.04 7.32 7.18 3dipA1 GLY 77 H 0.17 0.19 0.19 -0.55 8.43 8.44 3dipA1 GLY 77 HA2 0.11 -0.03 0.35 -0.51 4.01 3.93 3dipA1 GLY 77 HA3 0.11 0.05 0.30 -0.51 4.01 3.96 3dipA1 SER 78 H 0.01 0.28 -0.08 -0.55 8.46 8.13 3dipA1 SER 78 HA -0.02 0.04 0.59 -0.75 4.49 4.34 3dipA1 SER 78 HB2 -0.11 0.16 -0.45 -0.04 3.95 3.51 3dipA1 SER 78 HB3 -0.10 -0.10 -0.17 -0.04 3.93 3.53 3dipA1 SER 79 H -0.08 0.22 0.07 -0.55 8.46 8.12 3dipA1 SER 79 HA -0.01 0.18 0.49 -0.75 4.49 4.40 3dipA1 SER 79 HB2 -0.31 -0.04 0.19 -0.04 3.95 3.75 3dipA1 SER 79 HB3 -0.03 0.11 -0.14 -0.04 3.93 3.82 3dipA1 SER 80 H -0.06 0.37 -0.77 -0.55 8.46 7.45 3dipA1 SER 80 HA -0.09 0.08 0.44 -0.75 4.49 4.17 3dipA1 SER 80 HB2 -0.05 -0.13 0.14 -0.04 3.95 3.88 3dipA1 SER 80 HB3 -0.08 0.08 0.07 -0.04 3.93 3.97 3dipA1 ALA 81 H -0.05 0.16 0.15 -0.55 8.40 8.11 3dipA1 ALA 81 HA -0.01 0.16 0.43 -0.75 4.34 4.16 3dipA1 ALA 81 HB3 -0.02 0.01 0.03 -0.04 1.41 1.40 3dipA1 GLU 82 H -0.01 0.06 -0.20 -0.55 8.60 7.91 3dipA1 GLU 82 HA 0.02 0.06 0.41 -0.75 4.29 4.04 3dipA1 GLU 82 HB2 0.02 -0.01 0.09 -0.04 2.09 2.14 3dipA1 GLU 82 HB3 0.04 0.17 -0.01 -0.04 1.99 2.14 3dipA1 GLU 82 HG2 0.04 0.19 0.06 -0.04 2.34 2.58 3dipA1 GLU 82 HG3 0.02 -0.02 0.02 -0.04 2.34 2.32 3dipA1 VAL 83 H 0.02 0.12 -0.22 -0.55 8.24 7.62 3dipA1 VAL 83 HA 0.06 0.11 0.38 -0.75 4.13 3.93 3dipA1 VAL 83 HB 0.03 0.08 0.21 -0.04 2.12 2.40 3dipA1 VAL 83 HG13 0.09 -0.03 -0.24 -0.04 0.97 0.75 3dipA1 VAL 83 HG23 0.06 -0.01 0.08 -0.04 0.95 1.04 3dipA1 ARG 84 H 0.05 0.63 -0.16 -0.55 8.46 8.42 3dipA1 ARG 84 HA 0.18 0.10 0.56 -0.75 4.34 4.42 3dipA1 ARG 84 HB2 0.06 0.02 0.10 -0.04 1.90 2.04 3dipA1 ARG 84 HB3 0.17 -0.07 0.08 -0.04 1.80 1.94 3dipA1 ARG 84 HG2 0.21 -0.08 0.13 -0.04 1.67 1.89 3dipA1 ARG 84 HG3 -0.00 0.25 -0.13 -0.04 1.67 1.74 3dipA1 ARG 84 HD2 0.39 -0.05 0.13 -0.04 3.22 3.65 3dipA1 ARG 84 HD3 -0.30 0.01 0.06 -0.04 3.22 2.95 3dipA1 ALA 85 H 0.04 0.49 -0.28 -0.55 8.40 8.11 3dipA1 ALA 85 HA 0.03 -0.02 0.35 -0.75 4.34 3.94 3dipA1 ALA 85 HB3 0.01 0.05 0.08 -0.04 1.41 1.51 3dipA1 ALA 86 H 0.05 0.54 -0.14 -0.55 8.40 8.30 3dipA1 ALA 86 HA 0.03 0.01 0.39 -0.75 4.34 4.02 3dipA1 ALA 86 HB3 0.05 0.06 -0.02 -0.04 1.41 1.47 3dipA1 SER 87 H 0.08 0.54 -0.39 -0.55 8.46 8.14 3dipA1 SER 87 HA 0.09 0.08 0.05 -0.75 4.49 3.95 3dipA1 SER 87 HB2 0.12 0.31 0.01 -0.04 3.95 4.34 3dipA1 SER 87 HB3 0.10 -0.03 -0.07 -0.04 3.93 3.89 3dipA1 ALA 88 H 0.06 0.57 -0.18 -0.55 8.40 8.30 3dipA1 ALA 88 HA 0.05 -0.06 0.53 -0.75 4.34 4.10 3dipA1 ALA 88 HB3 0.03 0.04 -0.10 -0.04 1.41 1.34 3dipA1 VAL 89 H 0.04 0.52 -0.23 -0.55 8.24 8.01 3dipA1 VAL 89 HA 0.03 0.00 0.33 -0.75 4.13 3.73 3dipA1 VAL 89 HB 0.02 0.15 0.11 -0.04 2.12 2.37 3dipA1 VAL 89 HG13 -0.00 -0.01 -0.17 -0.04 0.97 0.75 3dipA1 VAL 89 HG23 -0.00 0.03 -0.06 -0.04 0.95 0.88 3dipA1 ASP 90 H 0.06 0.69 -0.03 -0.55 8.40 8.58 3dipA1 ASP 90 HA 0.04 0.04 0.42 -0.75 4.63 4.37 3dipA1 ASP 90 HB2 0.09 0.17 0.15 -0.04 2.71 3.08 3dipA1 ASP 90 HB3 0.12 0.04 0.24 -0.04 2.70 3.07 3dipA1 ILE 91 H 0.10 0.59 -0.14 -0.55 8.25 8.25 3dipA1 ILE 91 HA 0.18 -0.06 0.59 -0.75 4.18 4.13 3dipA1 ILE 91 HB 0.07 0.10 0.30 -0.04 1.89 2.32 3dipA1 ILE 91 HG12 0.06 -0.08 0.09 -0.04 1.49 1.52 3dipA1 ILE 91 HG13 0.09 0.03 0.19 -0.04 1.21 1.48 3dipA1 ILE 91 HG23 0.08 0.05 0.05 -0.04 0.93 1.06 3dipA1 ILE 91 HD13 0.03 0.01 -0.08 -0.04 0.88 0.80 3dipA1 ALA 92 H 0.07 0.45 -0.15 -0.55 8.40 8.22 3dipA1 ALA 92 HA 0.06 0.06 0.21 -0.75 4.34 3.91 3dipA1 ALA 92 HB3 0.04 0.03 -0.16 -0.04 1.41 1.27 3dipA1 LEU 93 H 0.02 0.57 -0.20 -0.55 8.37 8.20 3dipA1 LEU 93 HA -0.07 0.02 0.41 -0.75 4.35 3.95 3dipA1 LEU 93 HB2 -0.15 0.02 0.15 -0.04 1.64 1.62 3dipA1 LEU 93 HB3 -0.23 0.04 0.05 -0.04 1.64 1.45 3dipA1 LEU 93 HG -0.04 0.18 -0.02 -0.04 1.64 1.72 3dipA1 LEU 93 HD13 -0.08 -0.00 -0.10 -0.04 0.93 0.71 3dipA1 LEU 93 HD23 -0.06 -0.00 -0.06 -0.04 0.89 0.72 3dipA1 TRP 94 H 0.13 0.53 -0.02 -0.55 7.97 8.07 3dipA1 TRP 94 HA -0.05 0.05 0.50 -0.75 4.62 4.37 3dipA1 TRP 94 HB2 -0.04 0.07 0.19 -0.04 3.23 3.40 3dipA1 TRP 94 HB3 -0.09 -0.00 -0.02 -0.04 3.23 3.08 3dipA1 TRP 94 HD1 -0.02 0.01 -0.01 -0.04 7.22 7.15 3dipA1 TRP 94 HE1 -0.02 -0.13 -0.11 -0.04 10.20 9.90 3dipA1 TRP 94 HE3 -0.08 -0.06 -0.02 -0.04 7.59 7.39 3dipA1 TRP 94 HZ2 -0.03 -0.04 -0.05 -0.04 7.44 7.28 3dipA1 TRP 94 HZ3 -0.06 0.15 -0.23 -0.04 7.13 6.94 3dipA1 TRP 94 HH2 -0.05 0.11 -0.06 -0.04 7.19 7.15 3dipA1 ASP 95 H 0.14 0.70 -0.04 -0.55 8.40 8.65 3dipA1 ASP 95 HA 0.04 -0.17 0.59 -0.75 4.63 4.33 3dipA1 ASP 95 HB2 0.06 0.16 0.29 -0.04 2.71 3.19 3dipA1 ASP 95 HB3 0.05 0.27 0.36 -0.04 2.70 3.34 3dipA1 LEU 96 H 0.01 0.56 -0.10 -0.55 8.37 8.30 3dipA1 LEU 96 HA -0.00 -0.02 0.38 -0.75 4.35 3.95 3dipA1 LEU 96 HB2 -0.05 0.20 0.16 -0.04 1.64 1.91 3dipA1 LEU 96 HB3 -0.04 -0.05 -0.05 -0.04 1.64 1.46 3dipA1 LEU 96 HG -0.00 0.04 0.06 -0.04 1.64 1.70 3dipA1 LEU 96 HD13 -0.02 0.02 -0.11 -0.04 0.93 0.78 3dipA1 LEU 96 HD23 -0.00 -0.03 -0.27 -0.04 0.89 0.54 3dipA1 ALA 97 H -0.04 0.49 -0.08 -0.55 8.40 8.22 3dipA1 ALA 97 HA -0.05 0.01 0.45 -0.75 4.34 3.99 3dipA1 ALA 97 HB3 -0.07 0.02 0.11 -0.04 1.41 1.43 3dipA1 GLY 98 H 0.08 0.65 -0.05 -0.55 8.43 8.56 3dipA1 GLY 98 HA2 0.02 0.05 0.45 -0.51 4.01 4.02 3dipA1 GLY 98 HA3 0.00 -0.04 0.37 -0.51 4.01 3.84 3dipA1 GLN 99 H 0.01 0.59 -0.02 -0.55 8.47 8.50 3dipA1 GLN 99 HA 0.00 -0.01 0.38 -0.75 4.36 3.98 3dipA1 GLN 99 HB2 -0.00 0.09 0.15 -0.04 2.15 2.36 3dipA1 GLN 99 HB3 0.00 -0.02 -0.03 -0.04 2.02 1.93 3dipA1 GLN 99 HG2 0.01 -0.01 -0.07 -0.04 2.40 2.29 3dipA1 GLN 99 HG3 0.01 0.19 0.01 -0.04 2.39 2.55 3dipA1 GLN 99 HE21 0.02 0.29 0.07 -0.04 6.97 7.31 3dipA1 GLN 99 HE22 0.02 -0.15 -0.05 -0.04 7.69 7.47 3dipA1 ARG 100 H -0.01 0.63 -0.10 -0.55 8.46 8.43 3dipA1 ARG 100 HA -0.01 -0.01 0.31 -0.75 4.34 3.89 3dipA1 ARG 100 HB2 -0.02 0.09 0.16 -0.04 1.90 2.09 3dipA1 ARG 100 HB3 -0.02 -0.04 0.05 -0.04 1.80 1.75 3dipA1 ARG 100 HG2 -0.02 -0.06 0.02 -0.04 1.67 1.58 3dipA1 ARG 100 HG3 -0.02 0.16 0.04 -0.04 1.67 1.81 3dipA1 ARG 100 HD2 -0.03 0.01 0.01 -0.04 3.22 3.17 3dipA1 ARG 100 HD3 -0.03 -0.11 -0.02 -0.04 3.22 3.02 3dipA1 ALA 101 H -0.00 0.39 -0.27 -0.55 8.40 7.97 3dipA1 ALA 101 HA -0.00 0.08 0.53 -0.75 4.34 4.20 3dipA1 ALA 101 HB3 0.01 -0.02 0.06 -0.04 1.41 1.42 3dipA1 GLY 102 H -0.00 0.28 -0.40 -0.55 8.43 7.76 3dipA1 GLY 102 HA2 -0.01 -0.04 0.33 -0.51 4.01 3.79 3dipA1 GLY 102 HA3 -0.01 -0.01 0.47 -0.51 4.01 3.95 3dipA1 VAL 103 H -0.02 0.44 0.07 -0.55 8.24 8.19 3dipA1 VAL 103 HA -0.03 0.27 0.79 -0.75 4.13 4.41 3dipA1 VAL 103 HB -0.07 -0.01 0.01 -0.04 2.12 2.01 3dipA1 VAL 103 HG13 -0.01 0.05 -0.23 -0.04 0.97 0.74 3dipA1 VAL 103 HG23 -0.02 -0.02 -0.16 -0.04 0.95 0.71 3dipA1 PRO 104 HA -0.05 0.27 0.53 -0.51 4.44 4.68 3dipA1 PRO 104 HB2 -0.55 -0.21 -0.07 -0.04 2.28 1.41 3dipA1 PRO 104 HB3 0.06 0.08 -0.08 -0.04 2.02 2.04 3dipA1 PRO 104 HG2 -0.05 0.07 0.03 -0.04 2.03 2.03 3dipA1 PRO 104 HG3 -0.01 0.18 -0.34 -0.04 2.03 1.83 3dipA1 PRO 104 HD2 -0.12 -0.00 0.15 -0.04 3.68 3.67 3dipA1 PRO 104 HD3 -0.04 0.24 0.08 -0.04 3.65 3.88 3dipA1 LEU 105 H -0.33 0.62 0.15 -0.55 8.37 8.26 3dipA1 LEU 105 HA -0.17 0.02 0.27 -0.75 4.35 3.72 3dipA1 LEU 105 HB2 -0.59 0.15 -0.16 -0.04 1.64 1.00 3dipA1 LEU 105 HB3 -1.27 0.01 0.02 -0.04 1.64 0.36 3dipA1 LEU 105 HG -0.03 0.04 -0.18 -0.04 1.64 1.43 3dipA1 LEU 105 HD13 -0.06 -0.03 -0.08 -0.04 0.93 0.72 3dipA1 LEU 105 HD23 -0.34 -0.02 -0.17 -0.04 0.89 0.32 3dipA1 HIS 106 H -0.07 0.17 -0.24 -0.55 8.41 7.72 3dipA1 HIS 106 HA -0.18 0.04 0.19 -0.75 4.63 3.92 3dipA1 HIS 106 HB2 0.07 0.14 -0.04 -0.04 3.26 3.40 3dipA1 HIS 106 HB3 0.17 -0.04 0.11 -0.04 3.20 3.40 3dipA1 HIS 106 HD2 0.05 -0.03 -0.46 -0.04 6.97 6.49 3dipA1 HIS 106 HE1 0.06 0.22 0.01 -0.04 7.75 7.99 3dipA1 VAL 107 H -0.48 0.28 -0.50 -0.55 8.24 6.99 3dipA1 VAL 107 HA -0.02 0.00 0.58 -0.75 4.13 3.94 3dipA1 VAL 107 HB -0.17 0.14 0.02 -0.04 2.12 2.07 3dipA1 VAL 107 HG13 -0.02 0.01 -0.16 -0.04 0.97 0.76 3dipA1 VAL 107 HG23 -0.15 -0.02 -0.03 -0.04 0.95 0.71 3dipA1 ALA 108 H -0.11 0.39 -0.13 -0.55 8.40 8.00 3dipA1 ALA 108 HA 0.05 0.06 0.42 -0.75 4.34 4.11 3dipA1 ALA 108 HB3 0.18 0.01 -0.00 -0.04 1.41 1.55 3dipA1 LEU 109 H -0.31 0.35 -0.39 -0.55 8.37 7.48 3dipA1 LEU 109 HA -0.64 -0.06 0.34 -0.75 4.35 3.24 3dipA1 LEU 109 HB2 -0.72 0.26 0.02 -0.04 1.64 1.16 3dipA1 LEU 109 HB3 -1.08 -0.03 0.01 -0.04 1.64 0.50 3dipA1 LEU 109 HG -0.73 0.13 -0.07 -0.04 1.64 0.94 3dipA1 LEU 109 HD13 -0.42 -0.02 -0.12 -0.04 0.93 0.33 3dipA1 LEU 109 HD23 -1.69 -0.04 -0.09 -0.04 0.89 -0.97 3dipA1 GLY 110 H -0.10 0.31 -0.53 -0.55 8.43 7.57 3dipA1 GLY 110 HA2 0.03 -0.03 0.24 -0.51 4.01 3.75 3dipA1 GLY 110 HA3 0.08 0.12 0.82 -0.51 4.01 4.52 3dipA1 GLY 111 H 0.06 0.25 0.18 -0.55 8.43 8.38 3dipA1 GLY 111 HA2 0.10 -0.12 0.32 -0.51 4.01 3.79 3dipA1 GLY 111 HA3 0.11 0.22 0.84 -0.51 4.01 4.67 3dipA1 ALA 112 H 0.17 0.03 0.08 -0.55 8.40 8.12 3dipA1 ALA 112 HA 0.11 0.19 0.70 -0.75 4.34 4.59 3dipA1 ALA 112 HB3 0.07 0.03 0.04 -0.04 1.41 1.51 3dipA1 ALA 113 H -0.02 0.81 0.40 -0.55 8.40 9.04 3dipA1 ALA 113 HA -0.03 0.04 0.74 -0.75 4.34 4.34 3dipA1 ALA 113 HB3 -0.08 0.04 -0.11 -0.04 1.41 1.22 3dipA1 ARG 114 H -0.05 0.34 0.15 -0.55 8.46 8.35 3dipA1 ARG 114 HA -0.03 0.04 0.51 -0.75 4.34 4.11 3dipA1 ARG 114 HB2 -0.05 -0.06 0.19 -0.04 1.90 1.94 3dipA1 ARG 114 HB3 -0.04 0.15 -0.01 -0.04 1.80 1.86 3dipA1 ARG 114 HG2 -0.06 0.01 -0.01 -0.04 1.67 1.57 3dipA1 ARG 114 HG3 -0.07 -0.10 -0.17 -0.04 1.67 1.29 3dipA1 ARG 114 HD2 -0.05 0.03 -0.08 -0.04 3.22 3.08 3dipA1 ARG 114 HD3 -0.05 0.02 0.07 -0.04 3.22 3.22 3dipA1 ASP 115 H -0.03 0.16 0.14 -0.55 8.40 8.12 3dipA1 ASP 115 HA -0.04 0.18 0.86 -0.75 4.63 4.87 3dipA1 ASP 115 HB2 -0.01 -0.02 0.18 -0.04 2.71 2.82 3dipA1 ASP 115 HB3 -0.01 0.01 0.07 -0.04 2.70 2.73 3dipA1 ARG 116 H -0.05 0.24 -0.11 -0.55 8.46 7.98 3dipA1 ARG 116 HA -0.06 0.20 0.55 -0.75 4.34 4.28 3dipA1 ARG 116 HB2 -0.04 0.08 -0.03 -0.04 1.90 1.87 3dipA1 ARG 116 HB3 -0.04 -0.03 -0.21 -0.04 1.80 1.48 3dipA1 ARG 116 HG2 -0.04 -0.09 -0.08 -0.04 1.67 1.41 3dipA1 ARG 116 HG3 -0.04 0.05 -0.32 -0.04 1.67 1.32 3dipA1 ARG 116 HD2 -0.03 0.01 -0.09 -0.04 3.22 3.06 3dipA1 ARG 116 HD3 -0.03 0.02 -0.13 -0.04 3.22 3.03 3dipA1 VAL 117 H -0.04 0.48 0.21 -0.55 8.24 8.33 3dipA1 VAL 117 HA -0.06 0.24 0.75 -0.75 4.13 4.31 3dipA1 VAL 117 HB -0.05 0.06 -0.36 -0.04 2.12 1.74 3dipA1 VAL 117 HG13 -0.02 -0.03 -0.18 -0.04 0.97 0.69 3dipA1 VAL 117 HG23 -0.02 0.07 -0.29 -0.04 0.95 0.67 3dipA1 PRO 118 HA 0.02 0.28 0.79 -0.51 4.44 5.02 3dipA1 PRO 118 HB2 -0.53 0.05 0.15 -0.04 2.28 1.90 3dipA1 PRO 118 HB3 -0.05 0.02 0.22 -0.04 2.02 2.17 3dipA1 PRO 118 HG2 -0.32 0.10 0.17 -0.04 2.03 1.94 3dipA1 PRO 118 HG3 -0.12 -0.00 0.12 -0.04 2.03 1.99 3dipA1 PRO 118 HD2 -0.17 0.21 0.13 -0.04 3.68 3.82 3dipA1 PRO 118 HD3 -0.10 0.12 0.14 -0.04 3.65 3.77 3dipA1 VAL 119 H 0.18 0.48 0.22 -0.55 8.24 8.57 3dipA1 VAL 119 HA 0.28 0.09 1.00 -0.75 4.13 4.75 3dipA1 VAL 119 HB 0.06 0.04 -0.03 -0.04 2.12 2.16 3dipA1 VAL 119 HG13 0.04 0.01 -0.26 -0.04 0.97 0.72 3dipA1 VAL 119 HG23 0.20 -0.04 -0.34 -0.04 0.95 0.73 3dipA1 TYR 120 H -0.11 0.47 0.23 -0.55 8.29 8.33 3dipA1 TYR 120 HA 0.07 0.19 0.67 -0.75 4.56 4.73 3dipA1 TYR 120 HB2 -0.20 0.09 -0.24 -0.04 3.06 2.68 3dipA1 TYR 120 HB3 -0.28 0.04 -0.15 -0.04 2.98 2.55 3dipA1 TYR 120 HD2 -0.10 0.03 -0.32 -0.04 7.15 6.71 3dipA1 TYR 120 HE2 0.18 -0.01 -0.26 -0.04 6.85 6.72 3dipA1 ALA 121 H -0.35 0.29 0.14 -0.55 8.40 7.94 3dipA1 ALA 121 HA -0.22 0.22 0.87 -0.75 4.34 4.45 3dipA1 ALA 121 HB3 -0.46 0.00 -0.07 -0.04 1.41 0.84 3dipA1 THR 122 H -0.16 0.39 0.35 -0.55 8.28 8.31 3dipA1 THR 122 HA 0.04 0.22 0.90 -0.75 4.39 4.80 3dipA1 THR 122 HB 0.04 -0.01 -0.06 -0.04 4.32 4.25 3dipA1 THR 122 HG23 0.53 0.01 0.03 -0.04 1.22 1.74 3dipA1 CYS 123 H -0.21 0.23 0.29 -0.55 8.50 8.27 3dipA1 CYS 123 HA -0.16 0.18 0.82 -0.75 4.58 4.67 3dipA1 CYS 123 HB2 -1.17 -0.02 0.06 -0.04 2.97 1.80 3dipA1 CYS 123 HB3 -0.37 0.05 -0.15 -0.04 2.97 2.45 3dipA1 ALA 124 H -0.14 0.27 0.20 -0.55 8.40 8.18 3dipA1 ALA 124 HA -0.13 0.09 0.70 -0.75 4.34 4.25 3dipA1 ALA 124 HB3 -0.03 0.03 -0.04 -0.04 1.41 1.34 3dipA1 GLY 125 H 0.01 0.30 0.01 -0.55 8.43 8.20 3dipA1 GLY 125 HA2 0.09 0.52 0.43 -0.51 4.01 4.54 3dipA1 GLY 125 HA3 0.23 -0.04 0.23 -0.51 4.01 3.92 3dipA1 TYR 126 H 0.40 0.15 0.23 -0.55 8.29 8.52 3dipA1 TYR 126 HA 0.38 0.07 0.67 -0.75 4.56 4.92 3dipA1 TYR 126 HB2 0.07 0.03 0.08 -0.04 3.06 3.20 3dipA1 TYR 126 HB3 0.05 0.06 0.13 -0.04 2.98 3.18 3dipA1 TYR 126 HD2 0.12 -0.01 0.00 -0.04 7.15 7.22 3dipA1 TYR 126 HE2 0.09 0.06 -0.15 -0.04 6.85 6.81 3dipA1 ASP 127 H 0.27 0.08 0.06 -0.55 8.40 8.26 3dipA1 ASP 127 HA 0.03 0.23 0.55 -0.75 4.63 4.68 3dipA1 ASP 127 HB2 0.18 -0.01 0.10 -0.04 2.71 2.93 3dipA1 ASP 127 HB3 0.11 0.03 0.03 -0.04 2.70 2.83 3dipA1 PHE 128 H 0.31 0.03 -0.07 -0.55 8.34 8.05 3dipA1 PHE 128 HA 0.13 0.13 0.09 -0.75 4.62 4.21 3dipA1 PHE 128 HB2 0.15 0.04 0.05 -0.04 3.15 3.35 3dipA1 PHE 128 HB3 0.14 -0.01 0.08 -0.04 3.06 3.22 3dipA1 PHE 128 HD2 0.17 0.07 -0.02 -0.04 7.28 7.45 3dipA1 PHE 128 HE2 0.07 0.13 -0.23 -0.04 7.38 7.30 3dipA1 PHE 128 HZ -0.93 -0.08 -0.13 -0.04 7.32 6.13 3dipA1 ASP 157 HA -0.08 -0.06 0.24 -0.75 4.63 3.97 3dipA1 ASP 157 HB2 -0.05 0.08 0.08 -0.04 2.71 2.77 3dipA1 ASP 157 HB3 -0.06 -0.01 0.14 -0.04 2.70 2.73 3dipA1 ALA 158 H -0.13 0.16 0.12 -0.55 8.40 8.00 3dipA1 ALA 158 HA -0.16 0.10 0.37 -0.75 4.34 3.90 3dipA1 ALA 158 HB3 -0.22 0.03 0.12 -0.04 1.41 1.30 3dipA1 GLY 159 H -0.09 0.05 -0.26 -0.55 8.43 7.59 3dipA1 GLY 159 HA2 -0.07 0.16 0.29 -0.51 4.01 3.88 3dipA1 GLY 159 HA3 -0.05 0.10 0.16 -0.51 4.01 3.70 3dipA1 VAL 160 H -0.05 0.10 -0.16 -0.55 8.24 7.57 3dipA1 VAL 160 HA -0.03 0.08 0.43 -0.75 4.13 3.85 3dipA1 VAL 160 HB -0.05 0.13 0.10 -0.04 2.12 2.25 3dipA1 VAL 160 HG13 -0.03 0.00 -0.12 -0.04 0.97 0.78 3dipA1 VAL 160 HG23 -0.03 -0.01 0.02 -0.04 0.95 0.90 3dipA1 LEU 161 H -0.08 0.36 -0.25 -0.55 8.37 7.85 3dipA1 LEU 161 HA -0.06 -0.00 0.40 -0.75 4.35 3.94 3dipA1 LEU 161 HB2 -0.10 0.03 0.06 -0.04 1.64 1.59 3dipA1 LEU 161 HB3 -0.12 0.10 0.12 -0.04 1.64 1.70 3dipA1 LEU 161 HG -0.12 0.02 -0.18 -0.04 1.64 1.32 3dipA1 LEU 161 HD13 -0.09 -0.02 -0.03 -0.04 0.93 0.75 3dipA1 LEU 161 HD23 -0.17 0.00 -0.04 -0.04 0.89 0.64 3dipA1 ALA 162 H -0.08 0.62 -0.11 -0.55 8.40 8.28 3dipA1 ALA 162 HA -0.06 -0.02 0.32 -0.75 4.34 3.83 3dipA1 ALA 162 HB3 -0.06 0.03 0.09 -0.04 1.41 1.43 3dipA1 GLU 163 H -0.03 0.56 -0.20 -0.55 8.60 8.38 3dipA1 GLU 163 HA -0.01 0.06 0.41 -0.75 4.29 4.00 3dipA1 GLU 163 HB2 -0.02 0.08 0.17 -0.04 2.09 2.28 3dipA1 GLU 163 HB3 -0.01 -0.06 -0.02 -0.04 1.99 1.86 3dipA1 GLU 163 HG2 -0.01 0.03 0.01 -0.04 2.34 2.33 3dipA1 GLU 163 HG3 -0.02 0.05 -0.04 -0.04 2.34 2.29 3dipA1 SER 164 H -0.02 0.48 -0.08 -0.55 8.46 8.30 3dipA1 SER 164 HA 0.01 0.06 0.55 -0.75 4.49 4.36 3dipA1 SER 164 HB2 0.01 -0.06 0.04 -0.04 3.95 3.90 3dipA1 SER 164 HB3 -0.00 -0.02 0.06 -0.04 3.93 3.93 3dipA1 LEU 165 H -0.00 0.70 -0.02 -0.55 8.37 8.50 3dipA1 LEU 165 HA 0.17 -0.07 0.50 -0.75 4.35 4.20 3dipA1 LEU 165 HB2 -0.02 0.12 0.07 -0.04 1.64 1.78 3dipA1 LEU 165 HB3 0.03 -0.01 0.00 -0.04 1.64 1.62 3dipA1 LEU 165 HG -0.07 0.09 0.02 -0.04 1.64 1.63 3dipA1 LEU 165 HD13 -0.15 -0.01 -0.08 -0.04 0.93 0.65 3dipA1 LEU 165 HD23 -0.29 -0.04 -0.00 -0.04 0.89 0.52 3dipA1 VAL 166 H 0.03 0.66 -0.18 -0.55 8.24 8.20 3dipA1 VAL 166 HA 0.05 0.17 0.41 -0.75 4.13 4.01 3dipA1 VAL 166 HB 0.01 0.07 0.15 -0.04 2.12 2.31 3dipA1 VAL 166 HG13 0.01 -0.01 -0.10 -0.04 0.97 0.83 3dipA1 VAL 166 HG23 0.01 0.06 -0.10 -0.04 0.95 0.88 3dipA1 ALA 167 H 0.02 0.54 -0.05 -0.55 8.40 8.37 3dipA1 ALA 167 HA 0.01 0.01 0.41 -0.75 4.34 4.01 3dipA1 ALA 167 HB3 0.01 -0.00 0.14 -0.04 1.41 1.52 3dipA1 GLU 168 H 0.06 0.51 -0.32 -0.55 8.60 8.31 3dipA1 GLU 168 HA -0.02 0.06 0.55 -0.75 4.29 4.12 3dipA1 GLU 168 HB2 0.21 0.08 0.12 -0.04 2.09 2.46 3dipA1 GLU 168 HB3 -0.01 -0.17 0.15 -0.04 1.99 1.92 3dipA1 GLU 168 HG2 0.03 -0.04 0.02 -0.04 2.34 2.31 3dipA1 GLU 168 HG3 0.05 0.12 0.00 -0.04 2.34 2.48 3dipA1 GLY 169 H -0.00 0.51 -0.48 -0.55 8.43 7.91 3dipA1 GLY 169 HA2 -0.04 0.10 0.24 -0.51 4.01 3.80 3dipA1 GLY 169 HA3 -0.12 0.01 0.38 -0.51 4.01 3.77 3dipA1 TYR 170 H 0.03 0.31 -0.11 -0.55 8.29 7.97 3dipA1 TYR 170 HA 0.05 0.04 0.68 -0.75 4.56 4.58 3dipA1 TYR 170 HB2 -0.00 0.02 0.05 -0.04 3.06 3.08 3dipA1 TYR 170 HB3 0.03 0.03 0.13 -0.04 2.98 3.12 3dipA1 TYR 170 HD2 0.02 0.23 0.02 -0.04 7.15 7.38 3dipA1 TYR 170 HE2 -0.02 -0.02 -0.11 -0.04 6.85 6.66 3dipA1 ALA 171 H 0.21 0.21 0.33 -0.55 8.40 8.61 3dipA1 ALA 171 HA 0.09 0.22 0.70 -0.75 4.34 4.60 3dipA1 ALA 171 HB3 0.24 0.01 0.16 -0.04 1.41 1.78 3dipA1 ALA 172 H 0.12 0.15 -0.06 -0.55 8.40 8.07 3dipA1 ALA 172 HA -0.17 0.24 0.90 -0.75 4.34 4.55 3dipA1 ALA 172 HB3 -0.66 -0.00 -0.19 -0.04 1.41 0.51 3dipA1 MET 173 H -0.26 0.62 0.23 -0.55 8.47 8.51 3dipA1 MET 173 HA -0.10 0.09 0.72 -0.75 4.52 4.48 3dipA1 MET 173 HB2 -0.14 -0.03 0.03 -0.04 2.15 1.97 3dipA1 MET 173 HB3 -0.12 0.07 -0.11 -0.04 2.03 1.83 3dipA1 MET 173 HG2 -0.12 0.22 -0.03 -0.04 2.63 2.66 3dipA1 MET 173 HG3 -0.16 -0.11 -0.10 -0.04 2.56 2.15 3dipA1 MET 173 HE3 -0.17 -0.01 -0.08 -0.04 2.10 1.79 3dipA1 LYS 174 H -0.03 0.28 0.12 -0.55 8.42 8.24 3dipA1 LYS 174 HA -0.10 0.28 1.16 -0.75 4.32 4.91 3dipA1 LYS 174 HB2 -0.08 -0.01 -0.17 -0.04 1.87 1.57 3dipA1 LYS 174 HB3 0.27 -0.03 0.00 -0.04 1.79 1.99 3dipA1 LYS 174 HG2 0.45 -0.05 -0.26 -0.04 1.46 1.56 3dipA1 LYS 174 HG3 0.15 0.19 -0.03 -0.04 1.46 1.72 3dipA1 LYS 174 HD2 0.28 -0.05 -0.21 -0.04 1.69 1.67 3dipA1 LYS 174 HD3 0.19 0.03 -0.18 -0.04 1.68 1.67 3dipA1 LYS 174 HE2 0.35 0.01 -0.13 -0.04 2.99 3.19 3dipA1 LYS 174 HE3 0.18 -0.04 -0.14 -0.04 2.99 2.95 3dipA1 ILE 175 H 0.01 0.62 0.41 -0.55 8.25 8.73 3dipA1 ILE 175 HA -0.51 0.16 0.87 -0.75 4.18 3.94 3dipA1 ILE 175 HB -0.46 -0.07 0.10 -0.04 1.89 1.41 3dipA1 ILE 175 HG12 -0.31 0.06 -0.01 -0.04 1.49 1.18 3dipA1 ILE 175 HG13 -0.26 -0.03 -0.08 -0.04 1.21 0.81 3dipA1 ILE 175 HG23 -0.35 0.01 -0.21 -0.04 0.93 0.34 3dipA1 ILE 175 HD13 -1.11 0.01 -0.11 -0.04 0.88 -0.37 3dipA1 TRP 176 H -0.70 0.16 0.07 -0.55 7.97 6.96 3dipA1 TRP 176 HA 0.10 0.29 0.93 -0.75 4.62 5.19 3dipA1 TRP 176 HB2 0.09 -0.04 0.15 -0.04 3.23 3.39 3dipA1 TRP 176 HB3 -0.06 0.01 -0.06 -0.04 3.23 3.08 3dipA1 TRP 176 HD1 0.14 -0.07 0.11 -0.04 7.22 7.35 3dipA1 TRP 176 HE1 0.10 0.01 0.01 -0.04 10.20 10.28 3dipA1 TRP 176 HE3 0.00 -0.04 -0.41 -0.04 7.59 7.10 3dipA1 TRP 176 HZ2 0.07 -0.01 0.03 -0.04 7.44 7.49 3dipA1 TRP 176 HZ3 0.03 0.06 -0.08 -0.04 7.13 7.09 3dipA1 TRP 176 HH2 0.02 0.16 0.05 -0.04 7.19 7.38 3dipA1 PRO 177 HA -0.16 0.11 0.50 -0.51 4.44 4.37 3dipA1 PRO 177 HB2 -0.32 0.08 0.18 -0.04 2.28 2.17 3dipA1 PRO 177 HB3 -0.31 -0.02 0.13 -0.04 2.02 1.78 3dipA1 PRO 177 HG2 -0.52 0.18 0.07 -0.04 2.03 1.71 3dipA1 PRO 177 HG3 -0.46 0.03 0.07 -0.04 2.03 1.63 3dipA1 PRO 177 HD2 0.19 0.15 0.08 -0.04 3.68 4.05 3dipA1 PRO 177 HD3 -0.17 0.03 -0.12 -0.04 3.65 3.35 3dipA1 PHE 178 H 0.32 0.16 -0.25 -0.55 8.34 8.02 3dipA1 PHE 178 HA 0.34 0.17 0.79 -0.75 4.62 5.16 3dipA1 PHE 178 HB2 0.42 0.06 -0.00 -0.04 3.15 3.59 3dipA1 PHE 178 HB3 0.50 -0.03 0.03 -0.04 3.06 3.53 3dipA1 PHE 178 HD2 0.26 -0.01 -0.05 -0.04 7.28 7.44 3dipA1 PHE 178 HE2 0.08 0.06 -0.07 -0.04 7.38 7.41 3dipA1 PHE 178 HZ -0.01 0.05 -0.24 -0.04 7.32 7.08 3dipA1 ASP 179 H 0.33 0.27 -0.17 -0.55 8.40 8.29 3dipA1 ASP 179 HA 0.22 0.07 0.19 -0.75 4.63 4.36 3dipA1 ASP 179 HB2 0.25 0.02 0.07 -0.04 2.71 3.01 3dipA1 ASP 179 HB3 0.13 0.01 -0.04 -0.04 2.70 2.76 3dipA1 ASP 180 H -0.10 0.16 -0.24 -0.55 8.40 7.68 3dipA1 ASP 180 HA -0.05 0.07 0.35 -0.75 4.63 4.25 3dipA1 ASP 180 HB2 -0.40 0.04 0.05 -0.04 2.71 2.36 3dipA1 ASP 180 HB3 -0.14 0.01 0.00 -0.04 2.70 2.53 3dipA1 PHE 181 H -0.24 0.33 -0.19 -0.55 8.34 7.69 3dipA1 PHE 181 HA 0.17 0.00 0.40 -0.75 4.62 4.44 3dipA1 PHE 181 HB2 0.64 0.17 0.09 -0.04 3.15 4.00 3dipA1 PHE 181 HB3 0.36 -0.08 0.11 -0.04 3.06 3.41 3dipA1 PHE 181 HD2 0.28 0.01 0.05 -0.04 7.28 7.58 3dipA1 PHE 181 HE2 0.05 0.01 0.03 -0.04 7.38 7.43 3dipA1 PHE 181 HZ 0.03 -0.00 0.02 -0.04 7.32 7.32 3dipA1 ALA 182 H 0.04 0.37 -0.31 -0.55 8.40 7.95 3dipA1 ALA 182 HA -0.61 0.18 0.30 -0.75 4.34 3.46 3dipA1 ALA 182 HB3 -1.05 0.04 0.03 -0.04 1.41 0.39 3dipA1 SER 183 H -0.04 0.38 -0.29 -0.55 8.46 7.96 3dipA1 SER 183 HA -0.06 0.07 0.52 -0.75 4.49 4.26 3dipA1 SER 183 HB2 -0.02 -0.05 0.10 -0.04 3.95 3.95 3dipA1 SER 183 HB3 -0.04 -0.04 0.09 -0.04 3.93 3.90 3dipA1 ILE 184 H 0.10 0.29 -0.30 -0.55 8.25 7.79 3dipA1 ILE 184 HA 0.08 0.05 0.71 -0.75 4.18 4.27 3dipA1 ILE 184 HB 0.19 0.15 0.21 -0.04 1.89 2.40 3dipA1 ILE 184 HG12 0.13 -0.03 0.04 -0.04 1.49 1.59 3dipA1 ILE 184 HG13 0.17 0.04 0.07 -0.04 1.21 1.45 3dipA1 ILE 184 HG23 0.12 -0.04 -0.04 -0.04 0.93 0.94 3dipA1 ILE 184 HD13 0.26 -0.03 0.07 -0.04 0.88 1.14 3dipA1 THR 185 H 0.11 0.38 0.02 -0.55 8.28 8.25 3dipA1 THR 185 HA 0.04 0.14 0.30 -0.75 4.39 4.11 3dipA1 THR 185 HB 0.13 0.20 0.24 -0.04 4.32 4.85 3dipA1 THR 185 HG23 0.23 0.00 -0.07 -0.04 1.22 1.34 3dipA1 PRO 186 HA -0.49 0.14 0.72 -0.51 4.44 4.30 3dipA1 PRO 186 HB2 -0.53 -0.10 0.17 -0.04 2.28 1.78 3dipA1 PRO 186 HB3 -0.44 0.26 0.27 -0.04 2.02 2.08 3dipA1 PRO 186 HG2 -0.36 -0.03 0.10 -0.04 2.03 1.70 3dipA1 PRO 186 HG3 -0.21 0.09 0.11 -0.04 2.03 1.99 3dipA1 PRO 186 HD2 -0.04 0.00 0.23 -0.04 3.68 3.83 3dipA1 PRO 186 HD3 -0.06 0.22 0.19 -0.04 3.65 3.96 3dipA1 HIS 187 H 0.14 0.12 -0.30 -0.55 8.41 7.83 3dipA1 HIS 187 HA 0.25 0.03 0.76 -0.75 4.63 4.91 3dipA1 HIS 187 HB2 0.15 0.06 0.04 -0.04 3.26 3.48 3dipA1 HIS 187 HB3 0.15 -0.03 0.15 -0.04 3.20 3.43 3dipA1 HIS 187 HD2 0.06 0.05 0.04 -0.04 6.97 7.08 3dipA1 HIS 187 HE1 0.04 0.05 -0.01 -0.04 7.75 7.78 3dipA1 HIS 188 H 0.40 0.42 -0.14 -0.55 8.41 8.53 3dipA1 HIS 188 HA 0.18 0.03 0.46 -0.75 4.63 4.55 3dipA1 HIS 188 HB2 0.24 0.11 -0.14 -0.04 3.26 3.43 3dipA1 HIS 188 HB3 0.19 -0.01 -0.09 -0.04 3.20 3.24 3dipA1 HIS 188 HD2 0.10 -0.01 -0.19 -0.04 6.97 6.82 3dipA1 HIS 188 HE1 0.14 0.02 -0.06 -0.04 7.75 7.80 3dipA1 ILE 189 H -0.55 0.24 0.05 -0.55 8.25 7.45 3dipA1 ILE 189 HA -0.17 0.15 0.67 -0.75 4.18 4.07 3dipA1 ILE 189 HB -0.63 0.06 -0.10 -0.04 1.89 1.17 3dipA1 ILE 189 HG12 -0.30 0.01 -0.08 -0.04 1.49 1.07 3dipA1 ILE 189 HG13 -0.06 0.02 0.05 -0.04 1.21 1.18 3dipA1 ILE 189 HG23 -0.54 0.00 -0.03 -0.04 0.93 0.33 3dipA1 ILE 189 HD13 -0.22 0.01 -0.14 -0.04 0.88 0.49 3dipA1 SER 190 H -0.20 0.14 0.08 -0.55 8.46 7.94 3dipA1 SER 190 HA -0.11 0.16 0.50 -0.75 4.49 4.29 3dipA1 SER 190 HB2 -0.01 -0.04 0.18 -0.04 3.95 4.04 3dipA1 SER 190 HB3 0.03 0.14 0.13 -0.04 3.93 4.18 3dipA1 LEU 191 H -0.02 0.19 0.19 -0.55 8.37 8.19 3dipA1 LEU 191 HA -0.07 0.18 0.55 -0.75 4.35 4.25 3dipA1 LEU 191 HB2 -0.01 -0.03 0.14 -0.04 1.64 1.70 3dipA1 LEU 191 HB3 -0.01 0.07 0.07 -0.04 1.64 1.73 3dipA1 LEU 191 HG 0.01 -0.06 0.12 -0.04 1.64 1.68 3dipA1 LEU 191 HD13 0.02 0.02 0.04 -0.04 0.93 0.96 3dipA1 LEU 191 HD23 -0.01 0.03 0.03 -0.04 0.89 0.90 3dipA1 THR 192 H -0.05 0.04 -0.15 -0.55 8.28 7.57 3dipA1 THR 192 HA -0.04 0.15 0.41 -0.75 4.39 4.16 3dipA1 THR 192 HB -0.04 -0.08 0.07 -0.04 4.32 4.23 3dipA1 THR 192 HG23 -0.02 0.03 -0.14 -0.04 1.22 1.05 3dipA1 ASP 193 H -0.19 0.01 -0.14 -0.55 8.40 7.53 3dipA1 ASP 193 HA -0.55 0.10 0.54 -0.75 4.63 3.97 3dipA1 ASP 193 HB2 -0.44 -0.03 0.11 -0.04 2.71 2.31 3dipA1 ASP 193 HB3 -1.66 0.06 0.04 -0.04 2.70 1.11 3dipA1 LEU 194 H -0.21 0.49 -0.34 -0.55 8.37 7.76 3dipA1 LEU 194 HA 0.07 0.01 0.35 -0.75 4.35 4.02 3dipA1 LEU 194 HB2 -0.16 0.05 0.01 -0.04 1.64 1.49 3dipA1 LEU 194 HB3 -0.08 0.09 0.16 -0.04 1.64 1.77 3dipA1 LEU 194 HG 0.01 0.00 -0.24 -0.04 1.64 1.38 3dipA1 LEU 194 HD13 -0.16 -0.00 -0.08 -0.04 0.93 0.64 3dipA1 LEU 194 HD23 -0.07 0.00 -0.02 -0.04 0.89 0.76 3dipA1 LYS 195 H -0.03 0.59 -0.04 -0.55 8.42 8.38 3dipA1 LYS 195 HA 0.04 0.04 0.37 -0.75 4.32 4.01 3dipA1 ASP 196 H -0.03 0.40 -0.32 -0.55 8.40 7.91 3dipA1 ASP 196 HA 0.03 0.02 0.46 -0.75 4.63 4.39 3dipA1 ASP 196 HB2 0.11 0.07 0.17 -0.04 2.71 3.01 3dipA1 ASP 196 HB3 0.15 -0.04 0.03 -0.04 2.70 2.80 3dipA1 GLY 197 H 0.10 0.61 -0.00 -0.55 8.43 8.59 3dipA1 GLY 197 HA2 -0.17 0.03 0.40 -0.51 4.01 3.76 3dipA1 GLY 197 HA3 -0.40 0.00 0.25 -0.51 4.01 3.35 3dipA1 LEU 198 H 0.08 0.41 -0.42 -0.55 8.37 7.89 3dipA1 LEU 198 HA 0.28 0.05 0.56 -0.75 4.35 4.49 3dipA1 LEU 198 HB2 0.08 0.14 0.06 -0.04 1.64 1.88 3dipA1 LEU 198 HB3 -0.03 -0.06 0.04 -0.04 1.64 1.55 3dipA1 LEU 198 HG 0.29 0.07 -0.08 -0.04 1.64 1.88 3dipA1 LEU 198 HD13 0.13 -0.02 -0.11 -0.04 0.93 0.89 3dipA1 LEU 198 HD23 0.07 -0.00 -0.15 -0.04 0.89 0.76 3dipA1 GLU 199 H -0.02 0.38 -0.24 -0.55 8.60 8.17 3dipA1 GLU 199 HA -0.04 -0.01 0.40 -0.75 4.29 3.89 3dipA1 GLU 199 HB2 -0.04 0.35 0.23 -0.04 2.09 2.58 3dipA1 GLU 199 HB3 -0.06 -0.10 -0.02 -0.04 1.99 1.77 3dipA1 GLU 199 HG2 0.00 0.13 0.10 -0.04 2.34 2.53 3dipA1 GLU 199 HG3 -0.01 -0.04 0.06 -0.04 2.34 2.31 3dipA1 PRO 200 HA -0.21 -0.07 0.51 -0.51 4.44 4.17 3dipA1 PRO 200 HB2 -0.64 0.08 -0.06 -0.04 2.28 1.63 3dipA1 PRO 200 HB3 -0.35 -0.06 0.10 -0.04 2.02 1.68 3dipA1 PRO 200 HG2 -0.34 0.06 0.08 -0.04 2.03 1.79 3dipA1 PRO 200 HG3 -0.23 -0.01 0.08 -0.04 2.03 1.83 3dipA1 PRO 200 HD2 -0.18 0.39 -0.29 -0.04 3.68 3.56 3dipA1 PRO 200 HD3 -0.13 0.21 0.09 -0.04 3.65 3.77 3dipA1 PHE 201 H -0.16 0.42 -0.38 -0.55 8.34 7.66 3dipA1 PHE 201 HA -0.20 0.05 0.48 -0.75 4.62 4.19 3dipA1 PHE 201 HB2 -0.86 0.19 0.15 -0.04 3.15 2.58 3dipA1 PHE 201 HB3 -0.59 0.03 0.01 -0.04 3.06 2.47 3dipA1 PHE 201 HD2 -0.16 0.06 0.04 -0.04 7.28 7.18 3dipA1 PHE 201 HE2 -0.06 0.01 -0.12 -0.04 7.38 7.17 3dipA1 PHE 201 HZ 0.11 -0.06 -0.04 -0.04 7.32 7.29 3dipA1 ARG 202 H -0.20 0.41 -0.02 -0.55 8.46 8.10 3dipA1 ARG 202 HA 0.15 0.08 0.44 -0.75 4.34 4.25 3dipA1 ARG 202 HB2 0.00 0.05 0.11 -0.04 1.90 2.02 3dipA1 ARG 202 HB3 -0.00 0.04 0.12 -0.04 1.80 1.92 3dipA1 ARG 202 HG2 0.08 -0.03 -0.02 -0.04 1.67 1.66 3dipA1 ARG 202 HG3 0.21 0.03 0.03 -0.04 1.67 1.90 3dipA1 ARG 202 HD2 0.07 -0.01 -0.01 -0.04 3.22 3.22 3dipA1 ARG 202 HD3 0.09 0.01 -0.01 -0.04 3.22 3.27 3dipA1 LYS 203 H -0.08 0.52 -0.13 -0.55 8.42 8.19 3dipA1 LYS 203 HA -0.03 0.04 0.34 -0.75 4.32 3.92 3dipA1 LYS 203 HB2 -0.11 0.08 0.14 -0.04 1.87 1.94 3dipA1 LYS 203 HB3 -0.07 -0.19 0.02 -0.04 1.79 1.51 3dipA1 LYS 203 HG2 -0.04 0.01 0.02 -0.04 1.46 1.41 3dipA1 LYS 203 HG3 -0.06 0.22 0.05 -0.04 1.46 1.63 3dipA1 LYS 203 HD2 -0.09 -0.03 -0.01 -0.04 1.69 1.52 3dipA1 LYS 203 HD3 -0.07 -0.15 0.03 -0.04 1.68 1.45 3dipA1 LYS 203 HE2 -0.04 0.01 0.00 -0.04 2.99 2.92 3dipA1 LYS 203 HE3 -0.04 0.05 -0.02 -0.04 2.99 2.94 3dipA1 ILE 204 H -0.10 0.48 -0.25 -0.55 8.25 7.83 3dipA1 ILE 204 HA -0.06 -0.04 0.28 -0.75 4.18 3.60 3dipA1 ILE 204 HB -0.07 0.14 0.12 -0.04 1.89 2.03 3dipA1 ILE 204 HG12 -0.14 0.02 -0.07 -0.04 1.49 1.26 3dipA1 ILE 204 HG13 -0.18 -0.06 -0.04 -0.04 1.21 0.90 3dipA1 ILE 204 HG23 -0.05 0.02 -0.17 -0.04 0.93 0.68 3dipA1 ILE 204 HD13 -0.29 -0.02 -0.09 -0.04 0.88 0.43 3dipA1 ARG 205 H 0.03 0.50 -0.15 -0.55 8.46 8.29 3dipA1 ARG 205 HA 0.04 0.16 0.49 -0.75 4.34 4.27 3dipA1 ARG 205 HB2 0.14 0.04 0.19 -0.04 1.90 2.23 3dipA1 ARG 205 HB3 0.09 -0.06 0.05 -0.04 1.80 1.83 3dipA1 ARG 205 HG2 0.18 0.07 0.09 -0.04 1.67 1.97 3dipA1 ARG 205 HG3 0.24 -0.02 0.05 -0.04 1.67 1.90 3dipA1 ARG 205 HD2 0.07 -0.10 -0.03 -0.04 3.22 3.11 3dipA1 ARG 205 HD3 0.06 0.07 -0.00 -0.04 3.22 3.30 3dipA1 ALA 206 H 0.03 0.64 -0.07 -0.55 8.40 8.46 3dipA1 ALA 206 HA 0.02 0.01 0.31 -0.75 4.34 3.93 3dipA1 ALA 206 HB3 0.01 -0.03 0.08 -0.04 1.41 1.44 3dipA1 ALA 207 H -0.01 0.47 -0.28 -0.55 8.40 8.04 3dipA1 ALA 207 HA -0.01 0.03 0.55 -0.75 4.34 4.15 3dipA1 ALA 207 HB3 -0.02 -0.04 0.05 -0.04 1.41 1.36 3dipA1 VAL 208 H -0.00 0.54 0.04 -0.55 8.24 8.26 3dipA1 VAL 208 HA -0.00 0.18 0.94 -0.75 4.13 4.49 3dipA1 VAL 208 HB -0.00 -0.06 0.03 -0.04 2.12 2.05 3dipA1 VAL 208 HG13 -0.01 -0.01 -0.35 -0.04 0.97 0.56 3dipA1 VAL 208 HG23 -0.02 0.06 -0.14 -0.04 0.95 0.82 3dipA1 GLY 209 H 0.01 0.58 0.14 -0.55 8.43 8.62 3dipA1 GLY 209 HA2 0.02 0.08 0.41 -0.51 4.01 4.02 3dipA1 GLY 209 HA3 0.01 -0.08 0.47 -0.51 4.01 3.90 3dipA1 GLN 210 H 0.01 0.09 0.23 -0.55 8.47 8.26 3dipA1 GLN 210 HA 0.01 0.23 0.55 -0.75 4.36 4.40 3dipA1 GLN 210 HB2 0.01 -0.03 0.09 -0.04 2.15 2.19 3dipA1 GLN 210 HB3 0.01 0.03 0.16 -0.04 2.02 2.19 3dipA1 GLN 210 HG2 0.01 -0.09 0.02 -0.04 2.40 2.31 3dipA1 GLN 210 HG3 0.01 -0.02 0.03 -0.04 2.39 2.36 3dipA1 GLN 210 HE21 0.02 0.06 -0.00 -0.04 6.97 7.00 3dipA1 GLN 210 HE22 0.02 -0.04 0.02 -0.04 7.69 7.65 3dipA1 ARG 211 H 0.01 0.46 -0.26 -0.55 8.46 8.11 3dipA1 ARG 211 HA 0.01 0.03 0.33 -0.75 4.34 3.96 3dipA1 ARG 211 HB2 0.01 0.10 0.06 -0.04 1.90 2.02 3dipA1 ARG 211 HB3 0.01 -0.03 0.09 -0.04 1.80 1.82 3dipA1 ARG 211 HG2 0.01 -0.05 0.02 -0.04 1.67 1.61 3dipA1 ARG 211 HG3 0.01 0.02 0.09 -0.04 1.67 1.75 3dipA1 ARG 211 HD2 0.00 0.03 0.04 -0.04 3.22 3.25 3dipA1 ARG 211 HD3 0.01 -0.01 0.02 -0.04 3.22 3.19 3dipA1 ILE 212 H -0.00 0.24 -0.34 -0.55 8.25 7.59 3dipA1 ILE 212 HA 0.01 0.25 0.60 -0.75 4.18 4.29 3dipA1 ILE 212 HB -0.00 -0.01 -0.24 -0.04 1.89 1.60 3dipA1 ILE 212 HG12 -0.06 0.05 -0.20 -0.04 1.49 1.24 3dipA1 ILE 212 HG13 0.01 0.15 -0.39 -0.04 1.21 0.94 3dipA1 ILE 212 HG23 -0.04 -0.03 -0.26 -0.04 0.93 0.56 3dipA1 ILE 212 HD13 -0.01 -0.04 -0.28 -0.04 0.88 0.51 3dipA1 GLU 213 H -0.05 0.74 0.33 -0.55 8.60 9.07 3dipA1 GLU 213 HA -0.07 0.17 0.80 -0.75 4.29 4.43 3dipA1 GLU 213 HB2 -0.26 -0.10 0.16 -0.04 2.09 1.85 3dipA1 GLU 213 HB3 -0.26 -0.08 0.07 -0.04 1.99 1.67 3dipA1 GLU 213 HG2 0.01 0.11 0.07 -0.04 2.34 2.49 3dipA1 GLU 213 HG3 0.02 -0.05 0.00 -0.04 2.34 2.28 3dipA1 ILE 214 H -0.11 0.27 0.23 -0.55 8.25 8.09 3dipA1 ILE 214 HA -0.18 0.30 1.12 -0.75 4.18 4.66 3dipA1 ILE 214 HB 0.08 -0.01 0.03 -0.04 1.89 1.95 3dipA1 ILE 214 HG12 -0.06 -0.02 -0.17 -0.04 1.49 1.20 3dipA1 ILE 214 HG13 -0.01 0.12 -0.23 -0.04 1.21 1.04 3dipA1 ILE 214 HG23 0.04 -0.03 -0.14 -0.04 0.93 0.76 3dipA1 ILE 214 HD13 0.10 0.01 -0.04 -0.04 0.88 0.90 3dipA1 MET 215 H -0.24 0.62 0.38 -0.55 8.47 8.68 3dipA1 MET 215 HA -0.43 0.16 1.00 -0.75 4.52 4.50 3dipA1 MET 215 HB2 -0.48 -0.11 0.02 -0.04 2.15 1.54 3dipA1 MET 215 HB3 -1.20 0.00 -0.07 -0.04 2.03 0.72 3dipA1 MET 215 HG2 -1.74 0.04 -0.26 -0.04 2.63 0.63 3dipA1 MET 215 HG3 -0.82 -0.00 -0.41 -0.04 2.56 1.29 3dipA1 MET 215 HE3 -1.98 0.02 -0.25 -0.04 2.10 -0.15 3dipA1 CYS 216 H 0.07 0.63 0.31 -0.55 8.50 8.96 3dipA1 CYS 216 HA 0.31 0.21 1.02 -0.75 4.58 5.36 3dipA1 CYS 216 HB2 0.25 0.03 0.05 -0.04 2.97 3.25 3dipA1 CYS 216 HB3 0.15 -0.01 0.23 -0.04 2.97 3.30 3dipA1 GLU 217 H 0.28 0.74 0.34 -0.55 8.60 9.41 3dipA1 GLU 217 HA 0.15 0.00 0.75 -0.75 4.29 4.44 3dipA1 GLU 217 HB2 0.18 0.01 -0.05 -0.04 2.09 2.19 3dipA1 GLU 217 HB3 0.31 0.06 -0.01 -0.04 1.99 2.31 3dipA1 GLU 217 HG2 -0.79 0.03 -0.11 -0.04 2.34 1.42 3dipA1 GLU 217 HG3 -0.90 -0.03 -0.27 -0.04 2.34 1.10 3dipA1 LEU 218 H 0.11 0.64 0.26 -0.55 8.37 8.83 3dipA1 LEU 218 HA 0.32 0.15 0.91 -0.75 4.35 4.99 3dipA1 LEU 218 HB2 0.20 0.13 -0.21 -0.04 1.64 1.72 3dipA1 LEU 218 HB3 0.47 -0.07 0.07 -0.04 1.64 2.07 3dipA1 LEU 218 HG 0.16 0.04 -0.30 -0.04 1.64 1.50 3dipA1 LEU 218 HD13 -0.00 -0.01 -0.09 -0.04 0.93 0.79 3dipA1 LEU 218 HD23 0.24 0.03 -0.15 -0.04 0.89 0.98 3dipA1 HIS 219 H -0.01 0.05 0.05 -0.55 8.41 7.95 3dipA1 HIS 219 HA 0.00 -0.04 0.26 -0.75 4.63 4.10 3dipA1 HIS 219 HB2 0.01 0.13 -0.49 -0.04 3.26 2.87 3dipA1 HIS 219 HB3 -0.05 0.02 0.12 -0.04 3.20 3.26 3dipA1 HIS 219 HD2 -0.09 -0.03 -0.05 -0.04 6.97 6.76 3dipA1 HIS 219 HE1 -1.60 0.02 -0.06 -0.04 7.75 6.07 3dipA1 SER 220 H 0.10 0.63 -0.14 -0.55 8.46 8.51 3dipA1 SER 220 HA 0.05 0.06 -0.17 -0.75 4.49 3.68 3dipA1 SER 220 HB2 -0.02 0.14 0.07 -0.04 3.95 4.11 3dipA1 SER 220 HB3 -0.01 -0.03 0.18 -0.04 3.93 4.03 3dipA1 LEU 221 H 0.03 0.31 -0.29 -0.55 8.37 7.87 3dipA1 LEU 221 HA -0.22 0.14 0.59 -0.75 4.35 4.12 3dipA1 LEU 221 HB2 -0.49 0.09 0.04 -0.04 1.64 1.24 3dipA1 LEU 221 HB3 -0.80 -0.07 0.04 -0.04 1.64 0.78 3dipA1 LEU 221 HG -0.06 0.18 -0.18 -0.04 1.64 1.54 3dipA1 LEU 221 HD13 -0.01 0.01 -0.04 -0.04 0.93 0.85 3dipA1 LEU 221 HD23 -0.19 -0.02 -0.03 -0.04 0.89 0.62 3dipA1 TRP 222 H 0.13 0.15 -0.17 -0.55 7.97 7.53 3dipA1 TRP 222 HA -0.06 0.30 0.80 -0.75 4.62 4.90 3dipA1 TRP 222 HB2 -0.02 0.29 0.11 -0.04 3.23 3.57 3dipA1 TRP 222 HB3 -0.05 -0.05 -0.03 -0.04 3.23 3.06 3dipA1 TRP 222 HD1 0.02 0.03 -0.01 -0.04 7.22 7.22 3dipA1 TRP 222 HE1 0.14 -0.05 -0.14 -0.04 10.20 10.10 3dipA1 TRP 222 HE3 -0.05 0.15 -0.08 -0.04 7.59 7.57 3dipA1 TRP 222 HZ2 0.28 0.13 -0.10 -0.04 7.44 7.70 3dipA1 TRP 222 HZ3 0.01 0.25 -0.13 -0.04 7.13 7.21 3dipA1 TRP 222 HH2 0.18 -0.06 -0.35 -0.04 7.19 6.92 3dipA1 GLY 223 H 0.25 0.64 0.32 -0.55 8.43 9.09 3dipA1 GLY 223 HA2 0.18 0.17 0.69 -0.51 4.01 4.54 3dipA1 GLY 223 HA3 0.33 -0.00 0.39 -0.51 4.01 4.22 3dipA1 THR 224 H 0.15 0.17 0.16 -0.55 8.28 8.21 3dipA1 THR 224 HA 0.07 0.13 0.10 -0.75 4.39 3.94 3dipA1 THR 224 HB 0.06 0.08 0.01 -0.04 4.32 4.42 3dipA1 THR 224 HG23 0.06 0.02 0.04 -0.04 1.22 1.30 3dipA1 HIS 225 H 0.21 0.09 -0.08 -0.55 8.41 8.08 3dipA1 HIS 225 HA 0.01 0.15 0.48 -0.75 4.63 4.51 3dipA1 HIS 225 HB2 0.04 0.05 0.08 -0.04 3.26 3.40 3dipA1 HIS 225 HB3 0.09 0.02 0.14 -0.04 3.20 3.40 3dipA1 HIS 225 HD2 0.21 0.36 0.15 -0.04 6.97 7.65 3dipA1 HIS 225 HE1 0.07 0.03 -0.04 -0.04 7.75 7.77 3dipA1 ALA 226 H -0.04 0.12 -0.24 -0.55 8.40 7.69 3dipA1 ALA 226 HA -0.67 0.03 0.32 -0.75 4.34 3.26 3dipA1 ALA 226 HB3 -0.25 0.01 -0.18 -0.04 1.41 0.95 3dipA1 ALA 227 H -0.07 0.45 -0.37 -0.55 8.40 7.86 3dipA1 ALA 227 HA -0.32 0.03 0.37 -0.75 4.34 3.66 3dipA1 ALA 227 HB3 0.01 0.04 -0.09 -0.04 1.41 1.33 3dipA1 ALA 228 H -0.08 0.48 -0.13 -0.55 8.40 8.12 3dipA1 ALA 228 HA -0.07 0.06 0.44 -0.75 4.34 4.01 3dipA1 ALA 228 HB3 -0.01 0.03 0.10 -0.04 1.41 1.48 3dipA1 ARG 229 H -0.22 0.49 -0.24 -0.55 8.46 7.93 3dipA1 ARG 229 HA -0.11 0.03 0.39 -0.75 4.34 3.89 3dipA1 ARG 229 HB2 -0.17 -0.01 0.07 -0.04 1.90 1.75 3dipA1 ARG 229 HB3 -0.40 0.07 0.13 -0.04 1.80 1.55 3dipA1 ARG 229 HG2 -0.26 0.00 -0.26 -0.04 1.67 1.11 3dipA1 ARG 229 HG3 -0.13 -0.03 0.00 -0.04 1.67 1.48 3dipA1 ARG 229 HD2 -0.28 -0.05 -0.00 -0.04 3.22 2.85 3dipA1 ARG 229 HD3 -0.18 0.00 -0.09 -0.04 3.22 2.91 3dipA1 ILE 230 H -0.41 0.48 -0.17 -0.55 8.25 7.60 3dipA1 ILE 230 HA -0.41 0.02 0.53 -0.75 4.18 3.56 3dipA1 ILE 230 HB -0.56 0.08 0.14 -0.04 1.89 1.50 3dipA1 ILE 230 HG12 -1.08 -0.05 -0.03 -0.04 1.49 0.28 3dipA1 ILE 230 HG13 -0.76 0.04 0.02 -0.04 1.21 0.46 3dipA1 ILE 230 HG23 -0.84 -0.01 -0.16 -0.04 0.93 -0.12 3dipA1 ILE 230 HD13 -1.33 -0.02 -0.10 -0.04 0.88 -0.62 3dipA1 CYS 231 H -0.21 0.75 -0.00 -0.55 8.50 8.49 3dipA1 CYS 231 HA -0.11 -0.03 0.33 -0.75 4.58 4.02 3dipA1 CYS 231 HB2 -0.08 0.06 0.12 -0.04 2.97 3.03 3dipA1 CYS 231 HB3 -0.04 0.01 -0.10 -0.04 2.97 2.79 3dipA1 ASN 232 H -0.10 0.68 -0.13 -0.55 8.53 8.43 3dipA1 ASN 232 HA -0.05 0.10 0.53 -0.75 4.76 4.60 3dipA1 ASN 232 HB2 -0.06 0.04 0.15 -0.04 2.88 2.96 3dipA1 ASN 232 HB3 -0.04 -0.06 0.01 -0.04 2.79 2.65 3dipA1 ASN 232 HD21 -0.02 -0.02 -0.05 -0.04 7.03 6.90 3dipA1 ASN 232 HD22 -0.03 -0.08 -0.07 -0.04 7.74 7.52 3dipA1 ALA 233 H -0.10 0.47 -0.18 -0.55 8.40 8.04 3dipA1 ALA 233 HA -0.03 -0.01 0.32 -0.75 4.34 3.86 3dipA1 ALA 233 HB3 -0.05 -0.01 0.11 -0.04 1.41 1.43 3dipA1 LEU 234 H -0.08 0.45 -0.41 -0.55 8.37 7.78 3dipA1 LEU 234 HA 0.10 0.02 0.52 -0.75 4.35 4.25 3dipA1 LEU 234 HB2 -0.10 0.20 0.01 -0.04 1.64 1.71 3dipA1 LEU 234 HB3 -0.15 -0.11 0.05 -0.04 1.64 1.39 3dipA1 LEU 234 HG -0.20 0.12 -0.08 -0.04 1.64 1.44 3dipA1 LEU 234 HD13 -0.13 -0.03 -0.12 -0.04 0.93 0.61 3dipA1 LEU 234 HD23 -0.86 -0.02 -0.06 -0.04 0.89 -0.10 3dipA1 ALA 235 H -0.05 0.57 -0.33 -0.55 8.40 8.04 3dipA1 ALA 235 HA -0.03 0.05 0.33 -0.75 4.34 3.94 3dipA1 ALA 235 HB3 -0.05 0.01 0.12 -0.04 1.41 1.45 3dipA1 ASP 236 H -0.21 0.20 -0.32 -0.55 8.40 7.52 3dipA1 ASP 236 HA -0.18 0.11 0.30 -0.75 4.63 4.11 3dipA1 ASP 236 HB2 -0.58 0.04 0.04 -0.04 2.71 2.17 3dipA1 ASP 236 HB3 -0.41 -0.01 0.09 -0.04 2.70 2.32 3dipA1 TYR 237 H -0.11 0.49 -0.38 -0.55 8.29 7.73 3dipA1 TYR 237 HA 0.01 0.17 0.75 -0.75 4.56 4.74 3dipA1 TYR 237 HB2 -0.10 0.04 0.03 -0.04 3.06 2.99 3dipA1 TYR 237 HB3 0.08 -0.01 0.06 -0.04 2.98 3.07 3dipA1 TYR 237 HD2 -0.05 0.06 -0.06 -0.04 7.15 7.06 3dipA1 TYR 237 HE2 0.01 0.03 -0.05 -0.04 6.85 6.80 3dipA1 GLY 238 H -0.01 0.34 -0.18 -0.55 8.43 8.03 3dipA1 GLY 238 HA2 0.01 0.09 0.31 -0.51 4.01 3.91 3dipA1 GLY 238 HA3 0.02 0.01 0.33 -0.51 4.01 3.86 3dipA1 VAL 239 H 0.03 0.06 -0.14 -0.55 8.24 7.63 3dipA1 VAL 239 HA 0.01 0.05 0.46 -0.75 4.13 3.89 3dipA1 VAL 239 HB -0.01 -0.02 0.01 -0.04 2.12 2.06 3dipA1 VAL 239 HG13 -0.03 -0.02 -0.09 -0.04 0.97 0.79 3dipA1 VAL 239 HG23 0.01 -0.00 -0.20 -0.04 0.95 0.72 3dipA1 LEU 240 H -0.17 0.55 0.38 -0.55 8.37 8.59 3dipA1 LEU 240 HA 0.01 0.14 0.55 -0.75 4.35 4.29 3dipA1 LEU 240 HB2 -0.22 0.01 0.11 -0.04 1.64 1.50 3dipA1 LEU 240 HB3 -0.58 -0.07 0.01 -0.04 1.64 0.96 3dipA1 LEU 240 HG -0.48 -0.04 -0.31 -0.04 1.64 0.76 3dipA1 LEU 240 HD13 0.19 0.02 0.00 -0.04 0.93 1.11 3dipA1 LEU 240 HD23 -0.56 -0.01 -0.14 -0.04 0.89 0.13 3dipA1 TRP 241 H -0.25 0.18 0.11 -0.55 7.97 7.47 3dipA1 TRP 241 HA -0.00 0.31 0.38 -0.75 4.62 4.55 3dipA1 TRP 241 HB2 -0.09 -0.05 -0.26 -0.04 3.23 2.79 3dipA1 TRP 241 HB3 -0.69 0.20 -0.39 -0.04 3.23 2.30 3dipA1 TRP 241 HD1 -0.08 -0.03 -0.72 -0.04 7.22 6.34 3dipA1 TRP 241 HE1 -0.12 -0.08 -0.26 -0.04 10.20 9.70 3dipA1 TRP 241 HE3 -2.16 0.14 -0.30 -0.04 7.59 5.23 3dipA1 TRP 241 HZ2 -0.22 -0.07 -0.24 -0.04 7.44 6.87 3dipA1 TRP 241 HZ3 -0.19 0.09 -0.25 -0.04 7.13 6.74 3dipA1 TRP 241 HH2 -0.08 0.01 -0.25 -0.04 7.19 6.82 3dipA1 VAL 242 H 0.25 0.93 0.29 -0.55 8.24 9.16 3dipA1 VAL 242 HA 0.22 0.20 0.98 -0.75 4.13 4.77 3dipA1 VAL 242 HB 0.09 0.02 0.11 -0.04 2.12 2.30 3dipA1 VAL 242 HG13 0.06 -0.03 -0.13 -0.04 0.97 0.83 3dipA1 VAL 242 HG23 0.04 0.02 -0.08 -0.04 0.95 0.90 3dipA1 GLU 243 H 0.26 0.93 0.30 -0.55 8.60 9.54 3dipA1 GLU 243 HA -0.00 0.23 0.82 -0.75 4.29 4.59 3dipA1 GLU 243 HB2 0.44 0.08 -0.16 -0.04 2.09 2.41 3dipA1 GLU 243 HB3 0.18 -0.16 0.08 -0.04 1.99 2.05 3dipA1 GLU 243 HG2 0.01 -0.10 -0.18 -0.04 2.34 2.03 3dipA1 GLU 243 HG3 -0.19 0.06 -0.14 -0.04 2.34 2.02 3dipA1 ASP 244 H -0.01 0.83 0.39 -0.55 8.40 9.07 3dipA1 ASP 244 HA 0.01 0.07 0.42 -0.75 4.63 4.38 3dipA1 ASP 244 HB2 0.05 -0.05 -0.16 -0.04 2.71 2.51 3dipA1 ASP 244 HB3 0.04 -0.02 0.15 -0.04 2.70 2.84 3dipA1 PRO 245 HA 0.15 0.07 0.28 -0.51 4.44 4.42 3dipA1 PRO 245 HB2 0.04 0.02 -0.15 -0.04 2.28 2.15 3dipA1 PRO 245 HB3 0.04 0.07 -0.08 -0.04 2.02 2.01 3dipA1 PRO 245 HG2 0.03 0.00 -0.04 -0.04 2.03 1.98 3dipA1 PRO 245 HG3 0.03 0.16 -0.06 -0.04 2.03 2.11 3dipA1 PRO 245 HD2 0.02 0.04 0.13 -0.04 3.68 3.83 3dipA1 PRO 245 HD3 0.05 0.24 -0.15 -0.04 3.65 3.74 3dipA1 ILE 246 H 0.05 0.04 -0.37 -0.55 8.25 7.43 3dipA1 ILE 246 HA 0.11 0.42 0.63 -0.75 4.18 4.59 3dipA1 ILE 246 HB 0.02 -0.07 -0.15 -0.04 1.89 1.65 3dipA1 ILE 246 HG12 0.04 -0.10 -0.31 -0.04 1.49 1.08 3dipA1 ILE 246 HG13 0.03 0.00 -0.28 -0.04 1.21 0.92 3dipA1 ILE 246 HG23 0.04 -0.00 -0.39 -0.04 0.93 0.54 3dipA1 ILE 246 HD13 0.07 0.04 -0.30 -0.04 0.88 0.65 3dipA1 ALA 247 H 0.07 0.70 0.03 -0.55 8.40 8.65 3dipA1 ALA 247 HA -0.01 0.11 0.73 -0.75 4.34 4.41 3dipA1 ALA 247 HB3 -0.03 -0.02 -0.15 -0.04 1.41 1.17 3dipA1 LYS 248 H -0.01 0.02 0.07 -0.55 8.42 7.95 3dipA1 LYS 248 HA -0.02 0.30 0.57 -0.75 4.32 4.42 3dipA1 LYS 248 HB2 -0.04 -0.04 0.04 -0.04 1.87 1.79 3dipA1 LYS 248 HB3 -0.05 -0.12 0.15 -0.04 1.79 1.73 3dipA1 LYS 248 HG2 -0.04 -0.00 -0.01 -0.04 1.46 1.37 3dipA1 LYS 248 HG3 -0.05 0.02 0.01 -0.04 1.46 1.40 3dipA1 LYS 248 HD2 -0.07 -0.06 0.05 -0.04 1.69 1.56 3dipA1 LYS 248 HD3 -0.05 0.13 0.11 -0.04 1.68 1.83 3dipA1 LYS 248 HE2 -0.06 0.02 0.01 -0.04 2.99 2.91 3dipA1 LYS 248 HE3 -0.08 -0.03 0.01 -0.04 2.99 2.84 3dipA1 MET 249 H -0.05 0.14 0.11 -0.55 8.47 8.13 3dipA1 MET 249 HA -0.03 0.20 0.23 -0.75 4.52 4.17 3dipA1 MET 249 HB2 -0.07 -0.06 0.07 -0.04 2.15 2.05 3dipA1 MET 249 HB3 -0.08 0.04 0.12 -0.04 2.03 2.07 3dipA1 MET 249 HG2 -0.01 0.17 0.03 -0.04 2.63 2.78 3dipA1 MET 249 HG3 -0.03 -0.13 0.09 -0.04 2.56 2.45 3dipA1 MET 249 HE3 -0.04 0.01 0.02 -0.04 2.10 2.05 3dipA1 ASP 250 H -0.06 0.04 -0.37 -0.55 8.40 7.47 3dipA1 ASP 250 HA -0.07 0.17 0.76 -0.75 4.63 4.73 3dipA1 ASP 250 HB2 -0.05 0.05 0.12 -0.04 2.71 2.79 3dipA1 ASP 250 HB3 -0.06 0.00 0.09 -0.04 2.70 2.69 3dipA1 ASN 251 H -0.03 0.46 -0.19 -0.55 8.53 8.23 3dipA1 ASN 251 HA -0.02 0.13 0.75 -0.75 4.76 4.87 3dipA1 ASN 251 HB2 -0.00 0.02 0.10 -0.04 2.88 2.96 3dipA1 ASN 251 HB3 0.00 0.02 0.13 -0.04 2.79 2.90 3dipA1 ASN 251 HD21 0.01 0.00 0.01 -0.04 7.03 7.02 3dipA1 ASN 251 HD22 0.02 0.09 0.03 -0.04 7.74 7.83 3dipA1 ILE 252 H -0.03 0.42 -0.05 -0.55 8.25 8.05 3dipA1 ILE 252 HA -0.03 0.06 0.27 -0.75 4.18 3.72 3dipA1 ILE 252 HB -0.03 0.03 0.07 -0.04 1.89 1.93 3dipA1 ILE 252 HG12 -0.07 -0.02 -0.05 -0.04 1.49 1.31 3dipA1 ILE 252 HG13 -0.06 -0.01 -0.16 -0.04 1.21 0.94 3dipA1 ILE 252 HG23 -0.04 0.03 -0.16 -0.04 0.93 0.72 3dipA1 ILE 252 HD13 -0.05 0.01 -0.08 -0.04 0.88 0.72 3dipA1 PRO 253 HA -0.01 0.16 0.41 -0.51 4.44 4.49 3dipA1 PRO 253 HB2 0.00 -0.01 -0.00 -0.04 2.28 2.23 3dipA1 PRO 253 HB3 -0.00 0.09 0.05 -0.04 2.02 2.12 3dipA1 PRO 253 HG2 -0.00 0.05 0.05 -0.04 2.03 2.09 3dipA1 PRO 253 HG3 -0.01 0.10 0.05 -0.04 2.03 2.13 3dipA1 PRO 253 HD2 -0.01 0.02 -0.00 -0.04 3.68 3.65 3dipA1 PRO 253 HD3 -0.01 0.11 0.16 -0.04 3.65 3.86 3dipA1 ALA 254 H 0.00 0.12 -0.36 -0.55 8.40 7.62 3dipA1 ALA 254 HA 0.01 0.04 0.39 -0.75 4.34 4.03 3dipA1 ALA 254 HB3 0.02 0.03 0.02 -0.04 1.41 1.44 3dipA1 VAL 255 H -0.00 0.42 -0.14 -0.55 8.24 7.96 3dipA1 VAL 255 HA 0.01 -0.02 0.46 -0.75 4.13 3.82 3dipA1 VAL 255 HB -0.02 0.09 0.11 -0.04 2.12 2.27 3dipA1 VAL 255 HG13 -0.01 0.03 -0.08 -0.04 0.97 0.86 3dipA1 VAL 255 HG23 -0.01 0.03 -0.04 -0.04 0.95 0.89 3dipA1 ALA 256 H -0.01 0.71 0.00 -0.55 8.40 8.55 3dipA1 ALA 256 HA -0.01 0.14 0.45 -0.75 4.34 4.17 3dipA1 ALA 256 HB3 -0.01 0.01 0.03 -0.04 1.41 1.40 3dipA1 ASP 257 H 0.00 0.42 -0.27 -0.55 8.40 8.00 3dipA1 ASP 257 HA 0.00 0.06 0.46 -0.75 4.63 4.41 3dipA1 ASP 257 HB2 0.01 0.01 0.09 -0.04 2.71 2.77 3dipA1 ASP 257 HB3 0.01 0.03 0.16 -0.04 2.70 2.86 3dipA1 LEU 258 H 0.01 0.51 -0.07 -0.55 8.37 8.27 3dipA1 LEU 258 HA 0.00 -0.04 0.43 -0.75 4.35 3.99 3dipA1 LEU 258 HB2 0.01 -0.05 0.10 -0.04 1.64 1.66 3dipA1 LEU 258 HB3 0.01 0.21 0.20 -0.04 1.64 2.01 3dipA1 LEU 258 HG 0.00 0.07 -0.39 -0.04 1.64 1.28 3dipA1 LEU 258 HD13 -0.02 -0.01 -0.09 -0.04 0.93 0.76 3dipA1 LEU 258 HD23 0.01 -0.02 -0.14 -0.04 0.89 0.70 3dipA1 ARG 259 H 0.00 0.59 -0.16 -0.55 8.46 8.34 3dipA1 ARG 259 HA 0.01 -0.03 0.38 -0.75 4.34 3.94 3dipA1 ARG 259 HB2 0.01 0.02 0.10 -0.04 1.90 1.98 3dipA1 ARG 259 HB3 0.00 0.13 0.14 -0.04 1.80 2.03 3dipA1 ARG 259 HG2 0.01 -0.00 -0.17 -0.04 1.67 1.46 3dipA1 ARG 259 HG3 0.02 0.08 0.01 -0.04 1.67 1.74 3dipA1 ARG 259 HD2 0.01 -0.09 -0.34 -0.04 3.22 2.76 3dipA1 ARG 259 HD3 -0.00 0.32 -0.25 -0.04 3.22 3.24 3dipA1 ARG 260 H 0.00 0.42 -0.23 -0.55 8.46 8.10 3dipA1 ARG 260 HA 0.00 0.07 0.46 -0.75 4.34 4.11 3dipA1 ARG 260 HB2 0.00 0.11 0.15 -0.04 1.90 2.13 3dipA1 ARG 260 HB3 0.00 0.02 0.23 -0.04 1.80 2.01 3dipA1 ARG 260 HG2 0.00 -0.05 -0.14 -0.04 1.67 1.44 3dipA1 ARG 260 HG3 0.00 -0.01 0.03 -0.04 1.67 1.65 3dipA1 ARG 260 HD2 -0.00 0.05 0.00 -0.04 3.22 3.23 3dipA1 ARG 260 HD3 0.00 -0.04 -0.00 -0.04 3.22 3.14 3dipA1 GLN 261 H 0.00 0.61 -0.01 -0.55 8.47 8.53 3dipA1 GLN 261 HA 0.00 0.03 0.39 -0.75 4.36 4.03 3dipA1 GLN 261 HB2 0.00 0.04 0.13 -0.04 2.15 2.28 3dipA1 GLN 261 HB3 0.00 -0.07 0.01 -0.04 2.02 1.92 3dipA1 GLN 261 HG2 0.00 0.12 0.09 -0.04 2.40 2.57 3dipA1 GLN 261 HG3 0.01 -0.11 -0.00 -0.04 2.39 2.24 3dipA1 GLN 261 HE21 0.00 -0.03 0.00 -0.04 6.97 6.91 3dipA1 GLN 261 HE22 0.00 -0.04 -0.00 -0.04 7.69 7.61 3dipA1 THR 262 H -0.00 0.44 -0.13 -0.55 8.28 8.04 3dipA1 THR 262 HA -0.01 0.13 0.68 -0.75 4.39 4.43 3dipA1 THR 262 HB -0.02 -0.03 -0.03 -0.04 4.32 4.20 3dipA1 THR 262 HG23 -0.02 -0.02 0.02 -0.04 1.22 1.16 3dipA1 ARG 263 H 0.00 0.35 -0.15 -0.55 8.46 8.12 3dipA1 ARG 263 HA 0.01 0.22 0.35 -0.75 4.34 4.18 3dipA1 ARG 263 HB2 0.00 0.14 -0.01 -0.04 1.90 1.99 3dipA1 ARG 263 HB3 0.01 -0.07 0.19 -0.04 1.80 1.89 3dipA1 ARG 263 HG2 0.00 -0.07 0.02 -0.04 1.67 1.58 3dipA1 ARG 263 HG3 0.00 0.20 -0.06 -0.04 1.67 1.77 3dipA1 ARG 263 HD2 -0.00 -0.05 -0.06 -0.04 3.22 3.07 3dipA1 ARG 263 HD3 -0.00 0.05 -0.28 -0.04 3.22 2.95 3dipA1 ALA 264 H 0.01 -0.06 -0.32 -0.55 8.40 7.48 3dipA1 ALA 264 HA 0.03 0.16 0.38 -0.75 4.34 4.16 3dipA1 ALA 264 HB3 0.02 -0.02 -0.09 -0.04 1.41 1.28 3dipA1 PRO 265 HA 0.16 0.10 0.68 -0.51 4.44 4.87 3dipA1 PRO 265 HB2 0.48 0.07 0.10 -0.04 2.28 2.90 3dipA1 PRO 265 HB3 0.26 0.08 0.11 -0.04 2.02 2.43 3dipA1 PRO 265 HG2 0.17 -0.28 -0.12 -0.04 2.03 1.76 3dipA1 PRO 265 HG3 0.15 0.28 -0.07 -0.04 2.03 2.35 3dipA1 PRO 265 HD2 0.07 -0.02 0.12 -0.04 3.68 3.82 3dipA1 PRO 265 HD3 0.08 0.23 0.14 -0.04 3.65 4.07 3dipA1 ILE 266 H 0.14 0.20 0.19 -0.55 8.25 8.23 3dipA1 ILE 266 HA 0.11 0.28 0.99 -0.75 4.18 4.81 3dipA1 ILE 266 HB 0.04 0.03 0.21 -0.04 1.89 2.13 3dipA1 ILE 266 HG12 0.06 0.22 -0.23 -0.04 1.49 1.50 3dipA1 ILE 266 HG13 0.03 0.07 -0.03 -0.04 1.21 1.23 3dipA1 ILE 266 HG23 0.01 -0.03 -0.09 -0.04 0.93 0.78 3dipA1 ILE 266 HD13 0.04 -0.02 -0.21 -0.04 0.88 0.64 3dipA1 CYS 267 H -0.03 0.62 0.23 -0.55 8.50 8.76 3dipA1 CYS 267 HA -0.14 0.35 0.94 -0.75 4.58 4.98 3dipA1 CYS 267 HB2 -1.31 0.10 -0.19 -0.04 2.97 1.53 3dipA1 CYS 267 HB3 -0.93 -0.11 -0.12 -0.04 2.97 1.78 3dipA1 GLY 268 H -0.10 0.66 0.28 -0.55 8.43 8.72 3dipA1 GLY 268 HA2 -0.07 -0.04 0.94 -0.51 4.01 4.33 3dipA1 GLY 268 HA3 -0.08 0.12 0.27 -0.51 4.01 3.81 3dipA1 GLY 269 H -0.06 0.02 0.14 -0.55 8.43 7.98 3dipA1 GLY 269 HA2 -0.26 -0.03 0.24 -0.51 4.01 3.46 3dipA1 GLY 269 HA3 0.07 0.46 0.80 -0.51 4.01 4.83 3dipA1 GLU 270 H 0.03 0.08 -0.12 -0.55 8.60 8.05 3dipA1 GLU 270 HA 0.13 -0.00 0.05 -0.75 4.29 3.72 3dipA1 GLU 270 HB2 -0.02 0.05 -0.06 -0.04 2.09 2.01 3dipA1 GLU 270 HB3 0.03 -0.07 0.00 -0.04 1.99 1.91 3dipA1 GLU 270 HG2 0.27 0.06 -0.49 -0.04 2.34 2.14 3dipA1 GLU 270 HG3 -0.58 -0.03 -0.12 -0.04 2.34 1.57 3dipA1 ASN 271 H 0.05 -0.03 -0.28 -0.55 8.53 7.73 3dipA1 ASN 271 HA 0.18 0.27 0.91 -0.75 4.76 5.36 3dipA1 ASN 271 HB2 -0.35 0.05 0.14 -0.04 2.88 2.67 3dipA1 ASN 271 HB3 -0.10 0.00 -0.08 -0.04 2.79 2.58 3dipA1 ASN 271 HD21 -0.07 0.01 -0.04 -0.04 7.03 6.89 3dipA1 ASN 271 HD22 -0.14 0.06 -0.03 -0.04 7.74 7.59 3dipA1 LEU 272 H 0.07 0.41 -0.28 -0.55 8.37 8.03 3dipA1 LEU 272 HA -0.04 0.08 0.76 -0.75 4.35 4.39 3dipA1 LEU 272 HB2 -0.36 0.12 0.01 -0.04 1.64 1.36 3dipA1 LEU 272 HB3 -0.23 0.02 0.02 -0.04 1.64 1.42 3dipA1 LEU 272 HG -0.15 -0.22 -0.13 -0.04 1.64 1.11 3dipA1 LEU 272 HD13 -0.39 0.05 -0.14 -0.04 0.93 0.42 3dipA1 LEU 272 HD23 -0.11 -0.01 -0.19 -0.04 0.89 0.54 3dipA1 ALA 273 H 0.07 0.23 0.12 -0.55 8.40 8.28 3dipA1 ALA 273 HA 0.30 0.10 0.76 -0.75 4.34 4.75 3dipA1 ALA 273 HB3 0.11 0.03 -0.31 -0.04 1.41 1.20 3dipA1 GLY 274 H 0.18 0.51 0.18 -0.55 8.43 8.75 3dipA1 GLY 274 HA2 0.12 0.08 0.42 -0.51 4.01 4.12 3dipA1 GLY 274 HA3 0.14 0.05 0.48 -0.51 4.01 4.17 3dipA1 THR 275 H 0.10 0.20 0.15 -0.55 8.28 8.18 3dipA1 THR 275 HA 0.15 0.11 0.32 -0.75 4.39 4.22 3dipA1 THR 275 HB 0.07 0.07 0.01 -0.04 4.32 4.43 3dipA1 THR 275 HG23 0.03 0.01 -0.02 -0.04 1.22 1.20 3dipA1 ARG 276 H 0.11 0.07 -0.15 -0.55 8.46 7.94 3dipA1 ARG 276 HA 0.11 0.10 0.31 -0.75 4.34 4.11 3dipA1 ARG 276 HB2 0.07 0.02 0.11 -0.04 1.90 2.05 3dipA1 ARG 276 HB3 0.09 -0.01 0.11 -0.04 1.80 1.96 3dipA1 ARG 276 HG2 0.07 0.03 -0.06 -0.04 1.67 1.68 3dipA1 ARG 276 HG3 0.09 -0.01 -0.05 -0.04 1.67 1.66 3dipA1 ARG 276 HD2 0.05 0.01 0.01 -0.04 3.22 3.25 3dipA1 ARG 276 HD3 0.05 0.03 -0.01 -0.04 3.22 3.25 3dipA1 ARG 277 H 0.11 0.22 -0.15 -0.55 8.46 8.08 3dipA1 ARG 277 HA -0.00 0.07 0.36 -0.75 4.34 4.01 3dipA1 ARG 277 HB2 -0.01 0.16 0.08 -0.04 1.90 2.09 3dipA1 ARG 277 HB3 -0.19 -0.03 -0.03 -0.04 1.80 1.52 3dipA1 ARG 277 HG2 0.01 0.02 0.10 -0.04 1.67 1.75 3dipA1 ARG 277 HG3 -0.05 -0.00 0.11 -0.04 1.67 1.69 3dipA1 ARG 277 HD2 -0.08 -0.03 0.10 -0.04 3.22 3.18 3dipA1 ARG 277 HD3 -0.03 -0.02 0.08 -0.04 3.22 3.22 3dipA1 PHE 278 H 0.31 0.27 -0.28 -0.55 8.34 8.08 3dipA1 PHE 278 HA -0.01 0.03 0.41 -0.75 4.62 4.29 3dipA1 PHE 278 HB2 0.04 0.04 0.06 -0.04 3.15 3.25 3dipA1 PHE 278 HB3 0.01 0.06 -0.06 -0.04 3.06 3.02 3dipA1 PHE 278 HD2 0.02 0.20 -0.09 -0.04 7.28 7.37 3dipA1 PHE 278 HE2 0.03 0.09 -0.19 -0.04 7.38 7.26 3dipA1 PHE 278 HZ 0.05 0.18 0.01 -0.04 7.32 7.52 3dipA1 HIS 279 H 0.27 0.72 -0.06 -0.55 8.41 8.80 3dipA1 HIS 279 HA 0.04 0.04 0.40 -0.75 4.63 4.35 3dipA1 HIS 279 HB2 0.08 -0.03 0.08 -0.04 3.26 3.35 3dipA1 HIS 279 HB3 0.07 0.07 0.17 -0.04 3.20 3.46 3dipA1 HIS 279 HD2 0.04 -0.01 -0.12 -0.04 6.97 6.84 3dipA1 HIS 279 HE1 0.08 0.03 -0.02 -0.04 7.75 7.79 3dipA1 GLU 280 H 0.09 0.56 -0.17 -0.55 8.60 8.52 3dipA1 GLU 280 HA -0.09 0.04 0.40 -0.75 4.29 3.88 3dipA1 GLU 280 HB2 -0.01 0.08 0.12 -0.04 2.09 2.24 3dipA1 GLU 280 HB3 -0.01 -0.06 0.00 -0.04 1.99 1.88 3dipA1 GLU 280 HG2 0.08 -0.03 0.01 -0.04 2.34 2.35 3dipA1 GLU 280 HG3 0.12 0.25 0.08 -0.04 2.34 2.75 3dipA1 MET 281 H -0.08 0.53 -0.08 -0.55 8.47 8.29 3dipA1 MET 281 HA -0.08 -0.03 0.41 -0.75 4.52 4.06 3dipA1 MET 281 HB2 -0.13 0.11 0.18 -0.04 2.15 2.27 3dipA1 MET 281 HB3 -0.10 -0.01 -0.09 -0.04 2.03 1.79 3dipA1 MET 281 HG2 -0.10 -0.05 -0.00 -0.04 2.63 2.43 3dipA1 MET 281 HG3 -0.17 0.07 0.02 -0.04 2.56 2.45 3dipA1 MET 281 HE3 -0.41 0.02 -0.18 -0.04 2.10 1.49 3dipA1 LEU 282 H -0.14 0.59 -0.16 -0.55 8.37 8.11 3dipA1 LEU 282 HA -0.20 0.02 0.30 -0.75 4.35 3.72 3dipA1 LEU 282 HB2 -0.46 0.08 0.11 -0.04 1.64 1.33 3dipA1 LEU 282 HB3 -1.30 0.04 -0.05 -0.04 1.64 0.29 3dipA1 LEU 282 HG -0.11 -0.07 -0.02 -0.04 1.64 1.40 3dipA1 LEU 282 HD13 -0.06 -0.01 -0.24 -0.04 0.93 0.58 3dipA1 LEU 282 HD23 -0.15 0.01 -0.10 -0.04 0.89 0.61 3dipA1 CYS 283 H -0.23 0.50 -0.08 -0.55 8.50 8.14 3dipA1 CYS 283 HA 0.05 0.09 0.47 -0.75 4.58 4.44 3dipA1 CYS 283 HB2 -0.18 0.03 0.10 -0.04 2.97 2.88 3dipA1 CYS 283 HB3 -0.06 -0.06 0.00 -0.04 2.97 2.82 3dipA1 ALA 284 H -0.08 0.36 -0.37 -0.55 8.40 7.76 3dipA1 ALA 284 HA -0.02 0.08 0.58 -0.75 4.34 4.23 3dipA1 ALA 284 HB3 -0.03 -0.03 0.07 -0.04 1.41 1.38 3dipA1 ASP 285 H -0.04 0.34 -0.50 -0.55 8.40 7.65 3dipA1 ASP 285 HA -0.02 0.11 0.30 -0.75 4.63 4.26 3dipA1 ASP 285 HB2 -0.01 0.10 -0.22 -0.04 2.71 2.55 3dipA1 ASP 285 HB3 -0.01 -0.03 0.20 -0.04 2.70 2.82 3dipA1 ALA 286 H -0.05 0.39 -0.13 -0.55 8.40 8.07 3dipA1 ALA 286 HA -0.02 0.11 0.38 -0.75 4.34 4.06 3dipA1 ALA 286 HB3 -0.04 -0.04 -0.01 -0.04 1.41 1.27 3dipA1 ILE 287 H -0.04 0.19 -0.19 -0.55 8.25 7.66 3dipA1 ILE 287 HA -0.00 0.16 0.95 -0.75 4.18 4.54 3dipA1 ILE 287 HB -0.02 0.10 0.03 -0.04 1.89 1.97 3dipA1 ILE 287 HG12 -0.06 -0.09 -0.23 -0.04 1.49 1.07 3dipA1 ILE 287 HG13 -0.05 0.11 -0.28 -0.04 1.21 0.95 3dipA1 ILE 287 HG23 -0.05 -0.06 -0.34 -0.04 0.93 0.44 3dipA1 ILE 287 HD13 -0.02 0.02 -0.14 -0.04 0.88 0.70 3dipA1 ASP 288 H 0.05 0.56 0.38 -0.55 8.40 8.85 3dipA1 ASP 288 HA -0.14 0.21 0.87 -0.75 4.63 4.82 3dipA1 ASP 288 HB2 0.16 -0.06 0.09 -0.04 2.71 2.86 3dipA1 ASP 288 HB3 -0.31 0.06 0.10 -0.04 2.70 2.50 3dipA1 PHE 289 H 0.08 0.30 0.27 -0.55 8.34 8.44 3dipA1 PHE 289 HA -0.04 0.39 0.84 -0.75 4.62 5.06 3dipA1 PHE 289 HB2 -0.51 -0.22 -0.09 -0.04 3.15 2.28 3dipA1 PHE 289 HB3 -0.36 0.02 -0.20 -0.04 3.06 2.48 3dipA1 PHE 289 HD2 0.13 -0.06 -0.31 -0.04 7.28 7.00 3dipA1 PHE 289 HE2 0.29 0.04 -0.09 -0.04 7.38 7.58 3dipA1 PHE 289 HZ 0.24 0.05 -0.06 -0.04 7.32 7.51 3dipA1 VAL 290 H 0.06 0.86 0.25 -0.55 8.24 8.86 3dipA1 VAL 290 HA 0.05 0.15 0.95 -0.75 4.13 4.52 3dipA1 VAL 290 HB 0.06 0.05 0.03 -0.04 2.12 2.22 3dipA1 VAL 290 HG13 0.19 -0.03 -0.21 -0.04 0.97 0.87 3dipA1 VAL 290 HG23 0.05 0.02 -0.17 -0.04 0.95 0.81 3dipA1 MET 291 H 0.05 0.58 0.21 -0.55 8.47 8.77 3dipA1 MET 291 HA 0.04 0.45 0.87 -0.75 4.52 5.12 3dipA1 MET 291 HB2 -0.17 0.05 -0.19 -0.04 2.15 1.80 3dipA1 MET 291 HB3 -0.02 -0.24 -0.25 -0.04 2.03 1.48 3dipA1 MET 291 HG2 0.04 -0.15 -0.19 -0.04 2.63 2.29 3dipA1 MET 291 HG3 0.10 -0.03 -0.31 -0.04 2.56 2.28 3dipA1 MET 291 HE3 0.13 -0.01 -0.22 -0.04 2.10 1.96 3dipA1 LEU 292 H 0.10 0.48 0.22 -0.55 8.37 8.62 3dipA1 LEU 292 HA 0.23 0.19 0.24 -0.75 4.35 4.26 3dipA1 LEU 292 HB2 0.01 -0.02 -0.00 -0.04 1.64 1.59 3dipA1 LEU 292 HB3 -0.07 0.13 -0.26 -0.04 1.64 1.40 3dipA1 LEU 292 HG 0.00 -0.11 -0.32 -0.04 1.64 1.17 3dipA1 LEU 292 HD13 -0.17 0.00 -0.15 -0.04 0.93 0.58 3dipA1 LEU 292 HD23 -0.01 0.04 -0.23 -0.04 0.89 0.65 3dipA1 ASP 293 H 0.21 0.41 0.15 -0.55 8.40 8.62 3dipA1 ASP 293 HA 0.03 0.17 0.90 -0.75 4.63 4.97 3dipA1 ASP 293 HB2 0.00 0.05 0.08 -0.04 2.71 2.81 3dipA1 ASP 293 HB3 0.18 0.11 0.22 -0.04 2.70 3.17 3dipA1 LEU 294 H -0.03 0.34 0.10 -0.55 8.37 8.24 3dipA1 LEU 294 HA 0.03 0.05 0.29 -0.75 4.35 3.96 3dipA1 LEU 294 HB2 -0.02 0.08 0.04 -0.04 1.64 1.70 3dipA1 LEU 294 HB3 0.00 -0.02 -0.03 -0.04 1.64 1.56 3dipA1 LEU 294 HG -0.01 0.15 -0.28 -0.04 1.64 1.46 3dipA1 LEU 294 HD13 -0.02 -0.02 -0.17 -0.04 0.93 0.69 3dipA1 LEU 294 HD23 -0.00 0.01 -0.10 -0.04 0.89 0.76 3dipA1 THR 295 H -0.11 0.09 -0.39 -0.55 8.28 7.32 3dipA1 THR 295 HA 0.05 0.23 0.87 -0.75 4.39 4.79 3dipA1 THR 295 HB -0.00 0.20 0.31 -0.04 4.32 4.78 3dipA1 THR 295 HG23 -0.08 -0.04 -0.11 -0.04 1.22 0.95 3dipA1 TRP 296 H 0.21 0.28 -0.12 -0.55 7.97 7.79 3dipA1 TRP 296 HA 0.05 0.22 0.88 -0.75 4.62 5.02 3dipA1 TRP 296 HB2 0.08 0.02 0.11 -0.04 3.23 3.40 3dipA1 TRP 296 HB3 0.06 0.07 -0.01 -0.04 3.23 3.31 3dipA1 TRP 296 HD1 0.07 0.19 -0.03 -0.04 7.22 7.41 3dipA1 TRP 296 HE1 0.19 0.31 0.09 -0.04 10.20 10.74 3dipA1 TRP 296 HE3 0.01 0.38 0.08 -0.04 7.59 8.02 3dipA1 TRP 296 HZ2 0.46 -0.02 -0.13 -0.04 7.44 7.72 3dipA1 TRP 296 HZ3 -0.13 -0.08 -0.19 -0.04 7.13 6.68 3dipA1 TRP 296 HH2 0.13 -0.01 -0.09 -0.04 7.19 7.18 3dipA1 CYS 297 H 0.20 0.16 0.16 -0.55 8.50 8.48 3dipA1 CYS 297 HA 0.22 0.25 0.65 -0.75 4.58 4.94 3dipA1 CYS 297 HB2 0.05 -0.03 0.08 -0.04 2.97 3.03 3dipA1 CYS 297 HB3 0.16 0.08 0.10 -0.04 2.97 3.27 3dipA1 GLY 298 H 0.14 0.12 -0.40 -0.55 8.43 7.74 3dipA1 GLY 298 HA2 0.10 0.15 0.27 -0.51 4.01 4.01 3dipA1 GLY 298 HA3 0.09 0.13 0.73 -0.51 4.01 4.45 3dipA1 GLY 299 H 0.08 0.02 -0.02 -0.55 8.43 7.97 3dipA1 GLY 299 HA2 0.07 0.45 0.46 -0.51 4.01 4.49 3dipA1 GLY 299 HA3 0.10 0.18 0.89 -0.51 4.01 4.68 3dipA1 LEU 300 H 0.12 0.24 0.10 -0.55 8.37 8.28 3dipA1 LEU 300 HA -0.05 0.09 0.34 -0.75 4.35 3.97 3dipA1 LEU 300 HB2 -0.02 0.02 0.05 -0.04 1.64 1.66 3dipA1 LEU 300 HB3 -0.48 0.11 -0.05 -0.04 1.64 1.19 3dipA1 LEU 300 HG -0.02 -0.09 -0.01 -0.04 1.64 1.47 3dipA1 LEU 300 HD13 -0.00 0.01 0.05 -0.04 0.93 0.94 3dipA1 LEU 300 HD23 -0.12 0.06 -0.02 -0.04 0.89 0.76 3dipA1 SER 301 H 0.22 0.10 -0.18 -0.55 8.46 8.07 3dipA1 SER 301 HA 0.19 0.19 0.41 -0.75 4.49 4.53 3dipA1 SER 301 HB2 0.19 -0.01 -0.03 -0.04 3.95 4.06 3dipA1 SER 301 HB3 0.21 0.06 -0.06 -0.04 3.93 4.10 3dipA1 GLU 302 H 0.08 0.09 -0.45 -0.55 8.60 7.77 3dipA1 GLU 302 HA 0.04 0.11 0.40 -0.75 4.29 4.08 3dipA1 GLU 302 HB2 0.06 0.05 -0.11 -0.04 2.09 2.06 3dipA1 GLU 302 HB3 0.04 0.02 -0.23 -0.04 1.99 1.78 3dipA1 GLU 302 HG2 0.06 0.19 0.11 -0.04 2.34 2.66 3dipA1 GLU 302 HG3 0.02 -0.05 -0.08 -0.04 2.34 2.19 3dipA1 GLY 303 H -0.01 0.56 -0.15 -0.55 8.43 8.29 3dipA1 GLY 303 HA2 -0.11 0.00 0.31 -0.51 4.01 3.70 3dipA1 GLY 303 HA3 -0.05 0.07 0.20 -0.51 4.01 3.72 3dipA1 ARG 304 H -0.05 0.39 -0.51 -0.55 8.46 7.75 3dipA1 ARG 304 HA 0.02 0.08 0.43 -0.75 4.34 4.12 3dipA1 ARG 304 HB2 -0.16 0.08 0.12 -0.04 1.90 1.90 3dipA1 ARG 304 HB3 -0.03 0.09 0.11 -0.04 1.80 1.93 3dipA1 ARG 304 HG2 0.05 -0.04 -0.16 -0.04 1.67 1.47 3dipA1 ARG 304 HG3 0.12 0.02 0.01 -0.04 1.67 1.78 3dipA1 ARG 304 HD2 -0.03 0.17 0.03 -0.04 3.22 3.35 3dipA1 ARG 304 HD3 -0.35 -0.04 0.03 -0.04 3.22 2.81 3dipA1 LYS 305 H 0.01 0.32 -0.21 -0.55 8.42 7.98 3dipA1 LYS 305 HA 0.02 0.09 0.55 -0.75 4.32 4.23 3dipA1 LYS 305 HB2 0.01 0.06 0.17 -0.04 1.87 2.08 3dipA1 LYS 305 HB3 0.02 -0.07 0.02 -0.04 1.79 1.73 3dipA1 LYS 305 HG2 0.04 0.02 0.03 -0.04 1.46 1.51 3dipA1 LYS 305 HG3 0.05 0.18 0.08 -0.04 1.46 1.73 3dipA1 LYS 305 HD2 0.03 -0.06 0.01 -0.04 1.69 1.62 3dipA1 LYS 305 HD3 0.04 0.02 -0.01 -0.04 1.68 1.68 3dipA1 LYS 305 HE2 0.06 0.02 -0.10 -0.04 2.99 2.94 3dipA1 LYS 305 HE3 0.05 -0.08 -0.08 -0.04 2.99 2.84 3dipA1 ILE 306 H -0.07 0.49 -0.24 -0.55 8.25 7.88 3dipA1 ILE 306 HA -0.06 -0.00 0.39 -0.75 4.18 3.75 3dipA1 ILE 306 HB -0.26 0.04 0.06 -0.04 1.89 1.69 3dipA1 ILE 306 HG12 -0.32 -0.04 -0.11 -0.04 1.49 0.97 3dipA1 ILE 306 HG13 -0.14 0.04 -0.11 -0.04 1.21 0.96 3dipA1 ILE 306 HG23 -0.59 -0.00 -0.20 -0.04 0.93 0.10 3dipA1 ILE 306 HD13 -0.58 -0.04 -0.26 -0.04 0.88 -0.05 3dipA1 ALA 307 H -0.05 0.65 -0.13 -0.55 8.40 8.33 3dipA1 ALA 307 HA -0.02 0.01 0.43 -0.75 4.34 4.01 3dipA1 ALA 307 HB3 -0.01 0.02 0.07 -0.04 1.41 1.45 3dipA1 ALA 308 H 0.01 0.41 -0.30 -0.55 8.40 7.97 3dipA1 ALA 308 HA 0.01 0.06 0.51 -0.75 4.34 4.17 3dipA1 ALA 308 HB3 0.03 0.04 0.11 -0.04 1.41 1.54 3dipA1 LEU 309 H 0.05 0.50 -0.07 -0.55 8.37 8.30 3dipA1 LEU 309 HA 0.16 -0.00 0.46 -0.75 4.35 4.21 3dipA1 LEU 309 HB2 0.07 0.19 0.12 -0.04 1.64 1.98 3dipA1 LEU 309 HB3 0.13 -0.02 -0.08 -0.04 1.64 1.63 3dipA1 LEU 309 HG 0.08 0.18 0.05 -0.04 1.64 1.91 3dipA1 LEU 309 HD13 0.17 -0.04 -0.05 -0.04 0.93 0.97 3dipA1 LEU 309 HD23 0.19 -0.02 -0.00 -0.04 0.89 1.02 3dipA1 ALA 310 H 0.05 0.48 -0.23 -0.55 8.40 8.15 3dipA1 ALA 310 HA 0.06 -0.03 0.30 -0.75 4.34 3.92 3dipA1 ALA 310 HB3 0.03 0.08 -0.00 -0.04 1.41 1.47 3dipA1 GLU 311 H 0.03 0.53 -0.14 -0.55 8.60 8.48 3dipA1 GLU 311 HA 0.02 0.04 0.35 -0.75 4.29 3.94 3dipA1 GLU 311 HB2 -0.01 -0.03 0.12 -0.04 2.09 2.14 3dipA1 GLU 311 HB3 0.01 0.06 0.16 -0.04 1.99 2.18 3dipA1 GLU 311 HG2 -0.00 0.00 -0.16 -0.04 2.34 2.14 3dipA1 GLU 311 HG3 -0.01 -0.00 0.01 -0.04 2.34 2.30 3dipA1 THR 312 H 0.06 0.58 -0.15 -0.55 8.28 8.23 3dipA1 THR 312 HA -0.01 0.00 0.50 -0.75 4.39 4.13 3dipA1 THR 312 HB 0.08 0.12 0.19 -0.04 4.32 4.67 3dipA1 THR 312 HG23 -0.13 -0.03 -0.07 -0.04 1.22 0.95 3dipA1 HIS 313 H 0.21 0.51 -0.11 -0.55 8.41 8.48 3dipA1 HIS 313 HA -0.00 0.06 0.56 -0.75 4.63 4.49 3dipA1 HIS 313 HB2 0.00 0.04 0.10 -0.04 3.26 3.36 3dipA1 HIS 313 HB3 -0.01 -0.00 0.11 -0.04 3.20 3.25 3dipA1 HIS 313 HD2 -0.03 0.08 -0.04 -0.04 6.97 6.94 3dipA1 HIS 313 HE1 0.02 -0.09 -0.04 -0.04 7.75 7.60 3dipA1 ALA 314 H 0.04 0.29 -0.72 -0.55 8.40 7.47 3dipA1 ALA 314 HA 0.01 0.03 0.27 -0.75 4.34 3.89 3dipA1 ALA 314 HB3 -0.00 0.01 0.09 -0.04 1.41 1.47 3dipA1 ARG 315 H 0.05 0.38 -0.21 -0.55 8.46 8.13 3dipA1 ARG 315 HA -0.05 0.21 0.72 -0.75 4.34 4.46 3dipA1 ARG 315 HB2 0.01 -0.16 -0.02 -0.04 1.90 1.69 3dipA1 ARG 315 HB3 -0.05 0.04 -0.12 -0.04 1.80 1.62 3dipA1 ARG 315 HG2 0.03 0.18 -0.24 -0.04 1.67 1.60 3dipA1 ARG 315 HG3 -0.01 -0.14 -0.08 -0.04 1.67 1.41 3dipA1 ARG 315 HD2 -0.08 -0.07 -0.17 -0.04 3.22 2.86 3dipA1 ARG 315 HD3 -0.09 0.08 0.01 -0.04 3.22 3.18 3dipA1 PRO 316 HA 0.06 0.29 0.62 -0.51 4.44 4.90 3dipA1 PRO 316 HB2 0.30 -0.08 0.02 -0.04 2.28 2.48 3dipA1 PRO 316 HB3 0.10 0.07 0.11 -0.04 2.02 2.26 3dipA1 PRO 316 HG2 -0.23 -0.09 0.11 -0.04 2.03 1.79 3dipA1 PRO 316 HG3 -0.20 0.02 0.09 -0.04 2.03 1.90 3dipA1 PRO 316 HD2 -0.24 0.31 0.34 -0.04 3.68 4.05 3dipA1 PRO 316 HD3 -0.12 0.19 0.27 -0.04 3.65 3.95 3dipA1 LEU 317 H 0.14 0.47 0.28 -0.55 8.37 8.72 3dipA1 LEU 317 HA 0.10 0.26 0.96 -0.75 4.35 4.92 3dipA1 LEU 317 HB2 0.05 0.06 -0.35 -0.04 1.64 1.36 3dipA1 LEU 317 HB3 0.06 -0.02 -0.26 -0.04 1.64 1.38 3dipA1 LEU 317 HG 0.04 0.00 -0.17 -0.04 1.64 1.47 3dipA1 LEU 317 HD13 -0.01 -0.02 -0.19 -0.04 0.93 0.68 3dipA1 LEU 317 HD23 0.05 -0.01 -0.33 -0.04 0.89 0.55 3dipA1 ALA 318 H 0.09 0.60 0.29 -0.55 8.40 8.83 3dipA1 ALA 318 HA 0.21 0.36 0.71 -0.75 4.34 4.87 3dipA1 ALA 318 HB3 0.41 -0.03 -0.13 -0.04 1.41 1.62 3dipA1 PRO 319 HA 0.09 0.14 0.93 -0.51 4.44 5.08 3dipA1 PRO 319 HB2 0.02 0.01 0.07 -0.04 2.28 2.34 3dipA1 PRO 319 HB3 0.02 -0.09 0.18 -0.04 2.02 2.09 3dipA1 PRO 319 HG2 0.03 0.22 0.12 -0.04 2.03 2.36 3dipA1 PRO 319 HG3 0.04 -0.02 0.01 -0.04 2.03 2.02 3dipA1 PRO 319 HD2 0.12 0.14 0.44 -0.04 3.68 4.34 3dipA1 PRO 319 HD3 0.11 0.20 0.20 -0.04 3.65 4.12 3dipA1 HIS 320 H 0.14 0.58 0.28 -0.55 8.41 8.87 3dipA1 HIS 320 HA 0.03 0.14 0.37 -0.75 4.63 4.42 3dipA1 HIS 320 HB2 0.05 -0.01 -0.11 -0.04 3.26 3.15 3dipA1 HIS 320 HB3 -0.05 -0.05 -0.02 -0.04 3.20 3.04 3dipA1 HIS 320 HD2 0.04 0.02 -0.06 -0.04 6.97 6.93 3dipA1 HIS 320 HE1 -0.42 0.00 -0.11 -0.04 7.75 7.18 3dipA1 THR 323 HA -0.53 -0.02 0.17 -0.75 4.39 3.26 3dipA1 THR 323 HB -0.95 -0.01 -0.09 -0.04 4.32 3.23 3dipA1 THR 323 HG23 -0.99 0.01 -0.10 -0.04 1.22 0.09 3dipA1 GLY 324 H -0.20 0.04 0.13 -0.55 8.43 7.85 3dipA1 GLY 324 HA2 -0.02 0.30 0.86 -0.51 4.01 4.64 3dipA1 GLY 324 HA3 0.02 -0.03 0.29 -0.51 4.01 3.78 3dipA1 PRO 325 HA -0.89 0.12 0.43 -0.51 4.44 3.59 3dipA1 PRO 325 HB2 -0.20 0.11 -0.09 -0.04 2.28 2.05 3dipA1 PRO 325 HB3 -0.52 0.04 0.07 -0.04 2.02 1.57 3dipA1 PRO 325 HG2 0.06 -0.01 0.01 -0.04 2.03 2.05 3dipA1 PRO 325 HG3 -0.17 0.13 0.05 -0.04 2.03 2.00 3dipA1 PRO 325 HD2 0.21 0.10 0.20 -0.04 3.68 4.15 3dipA1 PRO 325 HD3 -0.84 0.17 0.15 -0.04 3.65 3.09 3dipA1 VAL 326 H 0.03 0.12 -0.20 -0.55 8.24 7.64 3dipA1 VAL 326 HA 0.01 0.17 0.45 -0.75 4.13 4.01 3dipA1 VAL 326 HB 0.09 -0.05 -0.05 -0.04 2.12 2.07 3dipA1 VAL 326 HG13 0.07 -0.00 -0.17 -0.04 0.97 0.83 3dipA1 VAL 326 HG23 0.24 0.04 -0.14 -0.04 0.95 1.05 3dipA1 ALA 327 H -0.11 0.06 -0.21 -0.55 8.40 7.60 3dipA1 ALA 327 HA -0.09 0.01 0.40 -0.75 4.34 3.90 3dipA1 ALA 327 HB3 -0.21 0.04 0.10 -0.04 1.41 1.29 3dipA1 LEU 328 H -0.18 0.25 -0.38 -0.55 8.37 7.51 3dipA1 LEU 328 HA -0.10 0.12 0.35 -0.75 4.35 3.97 3dipA1 LEU 328 HB2 -0.09 0.01 0.01 -0.04 1.64 1.53 3dipA1 LEU 328 HB3 -0.15 0.13 0.15 -0.04 1.64 1.73 3dipA1 LEU 328 HG -0.04 0.04 -0.23 -0.04 1.64 1.36 3dipA1 LEU 328 HD13 -0.05 -0.01 0.01 -0.04 0.93 0.84 3dipA1 LEU 328 HD23 0.09 -0.01 -0.02 -0.04 0.89 0.92 3dipA1 MET 329 H -0.07 0.47 -0.03 -0.55 8.47 8.29 3dipA1 MET 329 HA -0.07 0.07 0.46 -0.75 4.52 4.23 3dipA1 MET 329 HB2 0.01 0.01 0.17 -0.04 2.15 2.30 3dipA1 MET 329 HB3 0.09 0.05 -0.01 -0.04 2.03 2.12 3dipA1 MET 329 HG2 -0.03 -0.04 0.02 -0.04 2.63 2.54 3dipA1 MET 329 HG3 0.02 0.01 -0.11 -0.04 2.56 2.45 3dipA1 MET 329 HE3 0.01 -0.01 -0.24 -0.04 2.10 1.82 3dipA1 ALA 330 H 0.02 0.70 -0.08 -0.55 8.40 8.49 3dipA1 ALA 330 HA 0.15 0.04 0.53 -0.75 4.34 4.30 3dipA1 ALA 330 HB3 0.02 -0.03 0.08 -0.04 1.41 1.44 3dipA1 GLY 331 H -0.03 0.70 -0.11 -0.55 8.43 8.45 3dipA1 GLY 331 HA2 -0.01 -0.11 0.41 -0.51 4.01 3.79 3dipA1 GLY 331 HA3 -0.03 0.15 0.34 -0.51 4.01 3.95 3dipA1 LEU 332 H -0.05 0.56 -0.15 -0.55 8.37 8.19 3dipA1 LEU 332 HA -0.06 0.05 0.39 -0.75 4.35 3.97 3dipA1 LEU 332 HB2 -0.09 0.00 0.06 -0.04 1.64 1.57 3dipA1 LEU 332 HB3 -0.17 0.07 0.16 -0.04 1.64 1.65 3dipA1 LEU 332 HG -0.22 -0.00 -0.29 -0.04 1.64 1.09 3dipA1 LEU 332 HD13 -0.08 0.00 -0.13 -0.04 0.93 0.68 3dipA1 LEU 332 HD23 -0.12 0.04 -0.05 -0.04 0.89 0.72 3dipA1 HIS 333 H -0.06 0.50 -0.10 -0.55 8.41 8.20 3dipA1 HIS 333 HA 0.04 0.03 0.41 -0.75 4.63 4.36 3dipA1 HIS 333 HB2 -0.01 0.12 0.17 -0.04 3.26 3.50 3dipA1 HIS 333 HB3 0.01 -0.08 -0.07 -0.04 3.20 3.01 3dipA1 HIS 333 HD2 0.02 -0.01 -0.06 -0.04 6.97 6.87 3dipA1 HIS 333 HE1 0.07 0.06 0.02 -0.04 7.75 7.86 3dipA1 LEU 334 H 0.06 0.47 -0.18 -0.55 8.37 8.16 3dipA1 LEU 334 HA 0.05 0.04 0.47 -0.75 4.35 4.15 3dipA1 LEU 334 HB2 -0.01 -0.07 0.06 -0.04 1.64 1.57 3dipA1 LEU 334 HB3 0.01 0.09 0.10 -0.04 1.64 1.81 3dipA1 LEU 334 HG 0.02 0.04 -0.15 -0.04 1.64 1.50 3dipA1 LEU 334 HD13 -0.00 0.00 -0.15 -0.04 0.93 0.74 3dipA1 LEU 334 HD23 -0.02 -0.02 -0.14 -0.04 0.89 0.67 3dipA1 ALA 335 H 0.01 0.69 -0.02 -0.55 8.40 8.53 3dipA1 ALA 335 HA 0.02 -0.04 0.41 -0.75 4.34 3.97 3dipA1 ALA 335 HB3 0.01 0.01 0.05 -0.04 1.41 1.43 3dipA1 LEU 336 H -0.05 0.41 -0.35 -0.55 8.37 7.83 3dipA1 LEU 336 HA -0.09 0.13 0.48 -0.75 4.35 4.12 3dipA1 LEU 336 HB2 -0.35 0.00 0.06 -0.04 1.64 1.31 3dipA1 LEU 336 HB3 -0.37 0.00 0.08 -0.04 1.64 1.31 3dipA1 LEU 336 HG -0.16 0.09 -0.14 -0.04 1.64 1.39 3dipA1 LEU 336 HD13 -0.37 -0.04 -0.12 -0.04 0.93 0.36 3dipA1 LEU 336 HD23 -0.15 0.03 -0.34 -0.04 0.89 0.40 3dipA1 HIS 337 H 0.07 0.25 -0.20 -0.55 8.41 7.99 3dipA1 HIS 337 HA -0.01 0.14 0.83 -0.75 4.63 4.84 3dipA1 HIS 337 HB2 0.03 -0.04 0.11 -0.04 3.26 3.32 3dipA1 HIS 337 HB3 -0.04 -0.07 0.16 -0.04 3.20 3.22 3dipA1 HIS 337 HD2 -0.08 -0.12 -0.14 -0.04 6.97 6.59 3dipA1 HIS 337 HE1 -0.03 -0.00 -0.29 -0.04 7.75 7.38 3dipA1 ALA 338 H 0.00 0.63 0.06 -0.55 8.40 8.54 3dipA1 ALA 338 HA -0.15 0.02 0.30 -0.75 4.34 3.76 3dipA1 ALA 338 HB3 -0.01 -0.04 0.03 -0.04 1.41 1.35 3dipA1 PRO 339 HA -0.08 0.13 0.41 -0.51 4.44 4.39 3dipA1 PRO 339 HB2 -0.04 -0.01 0.05 -0.04 2.28 2.24 3dipA1 PRO 339 HB3 -0.05 0.03 0.10 -0.04 2.02 2.05 3dipA1 PRO 339 HG2 -0.06 -0.02 0.05 -0.04 2.03 1.95 3dipA1 PRO 339 HG3 -0.13 0.10 0.08 -0.04 2.03 2.04 3dipA1 PRO 339 HD2 -0.07 0.02 0.10 -0.04 3.68 3.68 3dipA1 PRO 339 HD3 -0.23 0.18 0.16 -0.04 3.65 3.72 3dipA1 THR 340 H -0.02 -0.00 -0.29 -0.55 8.28 7.42 3dipA1 THR 340 HA 0.00 0.34 0.83 -0.75 4.39 4.80 3dipA1 THR 340 HB 0.02 -0.02 -0.07 -0.04 4.32 4.21 3dipA1 THR 340 HG23 0.00 -0.00 -0.24 -0.04 1.22 0.94 3dipA1 ALA 341 H -0.00 0.33 -0.31 -0.55 8.40 7.87 3dipA1 ALA 341 HA 0.08 0.01 0.64 -0.75 4.34 4.32 3dipA1 ALA 341 HB3 0.03 0.04 0.10 -0.04 1.41 1.54 3dipA1 ILE 342 H 0.16 0.42 0.46 -0.55 8.25 8.73 3dipA1 ILE 342 HA -0.07 0.25 1.01 -0.75 4.18 4.62 3dipA1 ILE 342 HB -0.08 -0.04 0.05 -0.04 1.89 1.78 3dipA1 ILE 342 HG12 0.35 0.01 0.08 -0.04 1.49 1.89 3dipA1 ILE 342 HG13 0.55 -0.03 -0.17 -0.04 1.21 1.51 3dipA1 ILE 342 HG23 0.09 0.04 -0.08 -0.04 0.93 0.95 3dipA1 ILE 342 HD13 0.65 -0.02 -0.11 -0.04 0.88 1.37 3dipA1 PHE 343 H 0.25 0.24 0.33 -0.55 8.34 8.61 3dipA1 PHE 343 HA 0.16 0.47 0.70 -0.75 4.62 5.20 3dipA1 PHE 343 HB2 0.40 -0.09 -0.15 -0.04 3.15 3.27 3dipA1 PHE 343 HB3 0.54 -0.12 -0.17 -0.04 3.06 3.27 3dipA1 PHE 343 HD2 0.23 -0.06 -0.39 -0.04 7.28 7.02 3dipA1 PHE 343 HE2 0.05 -0.01 -0.13 -0.04 7.38 7.24 3dipA1 PHE 343 HZ -0.01 0.03 -0.13 -0.04 7.32 7.17 3dipA1 GLN 344 H 0.36 0.35 0.23 -0.55 8.47 8.86 3dipA1 GLN 344 HA 0.11 0.12 0.70 -0.75 4.36 4.54 3dipA1 GLN 344 HB2 0.05 0.07 -0.07 -0.04 2.15 2.15 3dipA1 GLN 344 HB3 0.05 0.05 -0.05 -0.04 2.02 2.04 3dipA1 GLN 344 HG2 -0.03 -0.04 -0.12 -0.04 2.40 2.17 3dipA1 GLN 344 HG3 -0.05 -0.01 -0.33 -0.04 2.39 1.96 3dipA1 GLN 344 HE21 -0.08 -0.12 -0.06 -0.04 6.97 6.67 3dipA1 GLN 344 HE22 -0.11 0.69 0.02 -0.04 7.69 8.26 3dipA1 GLU 345 H -0.09 0.49 0.18 -0.55 8.60 8.64 3dipA1 GLU 345 HA -1.20 0.18 0.74 -0.75 4.29 3.25 3dipA1 GLU 345 HB2 -0.22 0.01 0.08 -0.04 2.09 1.92 3dipA1 GLU 345 HB3 -0.19 -0.12 0.20 -0.04 1.99 1.84 3dipA1 GLU 345 HG2 -0.27 0.01 -0.19 -0.04 2.34 1.84 3dipA1 GLU 345 HG3 -0.37 0.05 0.03 -0.04 2.34 2.01 3dipA1 VAL 346 H -0.35 0.58 0.39 -0.55 8.24 8.31 3dipA1 VAL 346 HA -0.14 0.20 0.91 -0.75 4.13 4.35 3dipA1 VAL 346 HB -0.05 0.00 0.08 -0.04 2.12 2.11 3dipA1 VAL 346 HG13 -0.05 0.04 -0.33 -0.04 0.97 0.59 3dipA1 VAL 346 HG23 -0.00 -0.01 -0.36 -0.04 0.95 0.54 3dipA1 VAL 347 H -0.10 0.15 0.08 -0.55 8.24 7.82 3dipA1 VAL 347 HA -0.29 0.25 0.79 -0.75 4.13 4.12 3dipA1 VAL 347 HB -0.33 -0.03 -0.01 -0.04 2.12 1.72 3dipA1 VAL 347 HG13 -0.15 0.01 -0.13 -0.04 0.97 0.65 3dipA1 VAL 347 HG23 -0.43 -0.01 -0.14 -0.04 0.95 0.32 3dipA1 ARG 348 H -0.17 0.59 0.38 -0.55 8.46 8.71 3dipA1 ARG 348 HA -0.01 0.02 0.39 -0.75 4.34 3.99 3dipA1 ARG 348 HB2 -0.13 0.07 0.03 -0.04 1.90 1.83 3dipA1 ARG 348 HB3 -0.05 -0.08 0.16 -0.04 1.80 1.79 3dipA1 ARG 348 HG2 0.04 -0.14 -0.10 -0.04 1.67 1.42 3dipA1 ARG 348 HG3 -0.02 0.05 -0.00 -0.04 1.67 1.65 3dipA1 ARG 348 HD2 -0.15 0.06 -0.08 -0.04 3.22 3.01 3dipA1 ARG 348 HD3 -0.06 -0.04 -0.08 -0.04 3.22 3.00 3dipA1 ALA 349 H 0.13 0.17 0.21 -0.55 8.40 8.36 3dipA1 ALA 349 HA -0.00 0.07 0.23 -0.75 4.34 3.89 3dipA1 ALA 349 HB3 0.03 0.02 0.13 -0.04 1.41 1.55 3dipA1 SER 350 H 0.07 0.01 -0.24 -0.55 8.46 7.75 3dipA1 SER 350 HA 0.02 0.15 0.58 -0.75 4.49 4.49 3dipA1 SER 350 HB2 0.03 0.02 0.09 -0.04 3.95 4.04 3dipA1 SER 350 HB3 0.05 0.02 0.07 -0.04 3.93 4.03 3dipA1 LEU 351 H 0.01 0.42 -0.24 -0.55 8.37 8.01 3dipA1 LEU 351 HA 0.03 0.13 0.87 -0.75 4.35 4.63 3dipA1 LEU 351 HB2 0.00 -0.01 0.11 -0.04 1.64 1.71 3dipA1 LEU 351 HB3 0.04 -0.05 -0.02 -0.04 1.64 1.56 3dipA1 LEU 351 HG 0.04 0.00 -0.02 -0.04 1.64 1.63 3dipA1 LEU 351 HD13 0.03 0.02 -0.18 -0.04 0.93 0.75 3dipA1 LEU 351 HD23 0.01 -0.02 -0.06 -0.04 0.89 0.78 3dipA1 ALA 352 H 0.06 0.13 0.13 -0.55 8.40 8.17 3dipA1 ALA 352 HA -0.01 0.09 0.33 -0.75 4.34 4.00 3dipA1 ALA 352 HB3 0.12 0.02 0.06 -0.04 1.41 1.57 3dipA1 THR 353 H -0.14 0.19 0.20 -0.55 8.28 7.98 3dipA1 THR 353 HA -0.44 0.17 0.85 -0.75 4.39 4.21 3dipA1 THR 353 HB -0.25 0.09 -0.07 -0.04 4.32 4.05 3dipA1 THR 353 HG23 -0.27 -0.02 -0.02 -0.04 1.22 0.86 3dipA1 TRP 354 H -0.39 0.45 0.08 -0.55 7.97 7.57 3dipA1 TRP 354 HA -0.28 0.10 0.46 -0.75 4.62 4.15 3dipA1 TRP 354 HB2 0.00 0.01 0.07 -0.04 3.23 3.28 3dipA1 TRP 354 HB3 -0.18 0.04 0.12 -0.04 3.23 3.17 3dipA1 TRP 354 HD1 -0.43 0.14 0.24 -0.04 7.22 7.12 3dipA1 TRP 354 HE1 -1.76 -0.01 -0.09 -0.04 10.20 8.31 3dipA1 TRP 354 HE3 0.11 -0.04 -0.24 -0.04 7.59 7.38 3dipA1 TRP 354 HZ2 0.08 0.23 0.05 -0.04 7.44 7.76 3dipA1 TRP 354 HZ3 0.36 -0.04 -0.05 -0.04 7.13 7.35 3dipA1 TRP 354 HH2 0.30 -0.06 0.04 -0.04 7.19 7.43 3dipA1 TYR 355 H -0.87 0.12 -0.24 -0.55 8.29 6.75 3dipA1 TYR 355 HA -0.65 0.02 0.34 -0.75 4.56 3.52 3dipA1 TYR 355 HB2 -0.32 0.03 -0.04 -0.04 3.06 2.69 3dipA1 TYR 355 HB3 -0.28 0.04 -0.05 -0.04 2.98 2.65 3dipA1 TYR 355 HD2 -1.23 0.02 -0.05 -0.04 7.15 5.84 3dipA1 TYR 355 HE2 -0.28 0.11 -0.14 -0.04 6.85 6.49 3dipA1 ALA 356 H -0.09 0.27 -0.48 -0.55 8.40 7.55 3dipA1 ALA 356 HA -0.01 0.11 0.22 -0.75 4.34 3.90 3dipA1 ALA 356 HB3 -0.01 0.03 0.05 -0.04 1.41 1.44 3dipA1 ASP 357 H 0.09 0.41 -0.32 -0.55 8.40 8.03 3dipA1 ASP 357 HA 0.12 0.10 0.64 -0.75 4.63 4.74 3dipA1 ASP 357 HB2 0.25 0.12 0.10 -0.04 2.71 3.14 3dipA1 ASP 357 HB3 0.20 -0.05 0.05 -0.04 2.70 2.86 3dipA1 LEU 358 H 0.03 0.44 -0.14 -0.55 8.37 8.15 3dipA1 LEU 358 HA -0.12 0.15 0.76 -0.75 4.35 4.38 3dipA1 LEU 358 HB2 -0.11 0.02 0.07 -0.04 1.64 1.58 3dipA1 LEU 358 HB3 -0.41 -0.09 0.04 -0.04 1.64 1.14 3dipA1 LEU 358 HG 0.30 0.09 -0.08 -0.04 1.64 1.91 3dipA1 LEU 358 HD13 0.22 -0.02 -0.05 -0.04 0.93 1.03 3dipA1 LEU 358 HD23 -0.01 0.02 -0.19 -0.04 0.89 0.67 3dipA1 VAL 359 H -0.06 0.40 0.07 -0.55 8.24 8.10 3dipA1 VAL 359 HA -0.11 0.21 1.02 -0.75 4.13 4.50 3dipA1 VAL 359 HB -0.05 -0.09 -0.02 -0.04 2.12 1.91 3dipA1 VAL 359 HG13 -0.13 -0.04 -0.32 -0.04 0.97 0.43 3dipA1 VAL 359 HG23 -0.06 0.05 -0.18 -0.04 0.95 0.71 3dipA1 ASP 360 H -0.07 0.40 0.23 -0.55 8.40 8.41 3dipA1 ASP 360 HA -0.17 0.15 0.53 -0.75 4.63 4.38 3dipA1 ASP 360 HB2 -0.41 0.02 0.06 -0.04 2.71 2.34 3dipA1 ASP 360 HB3 -0.11 0.01 0.06 -0.04 2.70 2.61 3dipA1 HIS 361 H -0.00 0.01 -0.04 -0.55 8.41 7.83 3dipA1 HIS 361 HA -0.00 0.20 0.99 -0.75 4.63 5.06 3dipA1 HIS 361 HB2 0.01 0.14 0.15 -0.04 3.26 3.52 3dipA1 HIS 361 HB3 0.00 0.07 0.01 -0.04 3.20 3.23 3dipA1 HIS 361 HD2 0.00 0.00 0.05 -0.04 6.97 6.98 3dipA1 HIS 361 HE1 0.01 -0.03 -0.06 -0.04 7.75 7.62 3dipA1 LEU 362 H 0.09 0.23 0.13 -0.55 8.37 8.27 3dipA1 LEU 362 HA 0.03 0.16 0.82 -0.75 4.35 4.60 3dipA1 LEU 362 HB2 0.02 0.02 -0.00 -0.04 1.64 1.64 3dipA1 LEU 362 HB3 0.03 0.06 0.04 -0.04 1.64 1.73 3dipA1 LEU 362 HG 0.01 0.00 -0.43 -0.04 1.64 1.18 3dipA1 LEU 362 HD13 0.01 -0.03 -0.14 -0.04 0.93 0.73 3dipA1 LEU 362 HD23 0.02 0.03 -0.11 -0.04 0.89 0.80 3dipA1 PRO 363 HA -0.01 0.07 0.40 -0.51 4.44 4.39 3dipA1 PRO 363 HB2 -0.02 0.01 -0.17 -0.04 2.28 2.06 3dipA1 PRO 363 HB3 -0.05 0.13 0.02 -0.04 2.02 2.08 3dipA1 PRO 363 HG2 -0.02 0.00 -0.03 -0.04 2.03 1.94 3dipA1 PRO 363 HG3 -0.05 0.05 -0.02 -0.04 2.03 1.98 3dipA1 PRO 363 HD2 0.01 0.04 0.13 -0.04 3.68 3.83 3dipA1 PRO 363 HD3 -0.00 0.12 0.15 -0.04 3.65 3.87 3dipA1 VAL 364 H -0.01 0.17 0.15 -0.55 8.24 7.99 3dipA1 VAL 364 HA -0.00 0.10 0.72 -0.75 4.13 4.19 3dipA1 VAL 364 HB -0.01 -0.02 0.18 -0.04 2.12 2.22 3dipA1 VAL 364 HG13 -0.01 -0.00 -0.09 -0.04 0.97 0.83 3dipA1 VAL 364 HG23 -0.00 0.01 0.05 -0.04 0.95 0.97 3dipA1 ILE 365 H -0.01 0.26 0.12 -0.55 8.25 8.06 3dipA1 ILE 365 HA -0.03 0.47 1.05 -0.75 4.18 4.92 3dipA1 ILE 365 HB 0.00 -0.05 0.14 -0.04 1.89 1.94 3dipA1 ILE 365 HG12 -0.00 0.04 -0.17 -0.04 1.49 1.32 3dipA1 ILE 365 HG13 -0.01 -0.03 -0.50 -0.04 1.21 0.62 3dipA1 ILE 365 HG23 -0.00 -0.01 -0.23 -0.04 0.93 0.64 3dipA1 ILE 365 HD13 0.00 -0.00 -0.09 -0.04 0.88 0.75 3dipA1 GLN 366 H -0.04 0.48 0.11 -0.55 8.47 8.47 3dipA1 GLN 366 HA -0.06 0.10 0.85 -0.75 4.36 4.50 3dipA1 GLN 366 HB2 -0.04 0.04 -0.00 -0.04 2.15 2.10 3dipA1 GLN 366 HB3 -0.03 -0.01 -0.01 -0.04 2.02 1.93 3dipA1 GLN 366 HG2 -0.03 -0.03 -0.07 -0.04 2.40 2.23 3dipA1 GLN 366 HG3 -0.04 0.06 0.08 -0.04 2.39 2.45 3dipA1 GLN 366 HE21 -0.03 -0.00 -0.08 -0.04 6.97 6.82 3dipA1 GLN 366 HE22 -0.04 0.05 -0.19 -0.04 7.69 7.47 3dipA1 GLU 367 H -0.12 0.14 0.12 -0.55 8.60 8.20 3dipA1 GLU 367 HA -0.18 0.42 0.46 -0.75 4.29 4.23 3dipA1 GLU 367 HB2 -0.07 0.08 -0.14 -0.04 2.09 1.91 3dipA1 GLU 367 HB3 -0.08 0.07 0.14 -0.04 1.99 2.08 3dipA1 GLU 367 HG2 -0.06 0.03 0.04 -0.04 2.34 2.31 3dipA1 GLU 367 HG3 -0.05 -0.11 -0.18 -0.04 2.34 1.96 3dipA1 GLY 368 H -0.40 -0.05 -0.26 -0.55 8.43 7.17 3dipA1 GLY 368 HA2 -0.40 -0.12 0.18 -0.51 4.01 3.16 3dipA1 GLY 368 HA3 -0.22 0.29 0.28 -0.51 4.01 3.85 3dipA1 ILE 369 H -0.10 0.24 -0.25 -0.55 8.25 7.59 3dipA1 ILE 369 HA -0.02 0.18 0.76 -0.75 4.18 4.34 3dipA1 ILE 369 HB -0.05 0.18 0.01 -0.04 1.89 1.99 3dipA1 ILE 369 HG12 -0.04 0.14 -0.43 -0.04 1.49 1.11 3dipA1 ILE 369 HG13 -0.04 -0.06 -0.12 -0.04 1.21 0.96 3dipA1 ILE 369 HG23 -0.04 -0.04 -0.29 -0.04 0.93 0.52 3dipA1 ILE 369 HD13 -0.03 -0.01 -0.10 -0.04 0.88 0.70 3dipA1 ALA 370 H -0.02 0.79 0.22 -0.55 8.40 8.85 3dipA1 ALA 370 HA -0.03 0.23 1.04 -0.75 4.34 4.83 3dipA1 ALA 370 HB3 -0.03 -0.02 0.00 -0.04 1.41 1.33 3dipA1 LEU 371 H -0.03 0.58 0.24 -0.55 8.37 8.61 3dipA1 LEU 371 HA -0.04 0.15 0.80 -0.75 4.35 4.51 3dipA1 LEU 371 HB2 -0.02 -0.09 0.11 -0.04 1.64 1.59 3dipA1 LEU 371 HB3 -0.02 0.09 0.07 -0.04 1.64 1.74 3dipA1 LEU 371 HG -0.03 -0.00 -0.06 -0.04 1.64 1.51 3dipA1 LEU 371 HD13 -0.02 -0.02 -0.01 -0.04 0.93 0.84 3dipA1 LEU 371 HD23 -0.03 0.01 -0.07 -0.04 0.89 0.76 3dipA1 ALA 372 H -0.04 0.55 0.28 -0.55 8.40 8.64 3dipA1 ALA 372 HA -0.10 0.04 0.44 -0.75 4.34 3.97 3dipA1 ALA 372 HB3 -0.03 -0.00 0.09 -0.04 1.41 1.43 3dipA1 PRO 373 HA 0.01 -0.02 0.59 -0.51 4.44 4.51 3dipA1 PRO 373 HB2 0.16 0.02 -0.01 -0.04 2.28 2.40 3dipA1 PRO 373 HB3 0.03 -0.01 0.08 -0.04 2.02 2.08 3dipA1 PRO 373 HG2 -0.30 0.01 0.06 -0.04 2.03 1.76 3dipA1 PRO 373 HG3 -0.09 0.01 0.07 -0.04 2.03 1.99 3dipA1 PRO 373 HD2 -0.01 0.03 0.17 -0.04 3.68 3.83 3dipA1 PRO 373 HD3 -0.11 0.28 0.23 -0.04 3.65 4.00 3dipA1 THR 374 H 0.01 0.00 0.19 -0.55 8.28 7.93 3dipA1 THR 374 HA 0.04 0.23 0.86 -0.75 4.39 4.77 3dipA1 THR 374 HB 0.00 0.00 0.05 -0.04 4.32 4.34 3dipA1 THR 374 HG23 0.02 0.03 -0.05 -0.04 1.22 1.18 3dipA1 ARG 375 H -0.02 -0.08 0.07 -0.55 8.46 7.88 3dipA1 ARG 375 HA -0.03 0.09 0.34 -0.75 4.34 3.98 3dipA1 ARG 375 HB2 -0.03 -0.05 0.05 -0.04 1.90 1.82 3dipA1 ARG 375 HB3 -0.03 0.09 -0.03 -0.04 1.80 1.79 3dipA1 ARG 375 HG2 -0.09 0.03 0.03 -0.04 1.67 1.60 3dipA1 ARG 375 HG3 -0.12 -0.09 0.07 -0.04 1.67 1.49 3dipA1 ARG 375 HD2 -0.29 0.10 0.02 -0.04 3.22 3.02 3dipA1 ARG 375 HD3 -0.18 -0.02 -0.04 -0.04 3.22 2.94 3dipA1 PRO 376 HA -0.02 0.09 -0.18 -0.51 4.44 3.82 3dipA1 PRO 376 HB2 -0.00 -0.05 -0.12 -0.04 2.28 2.07 3dipA1 PRO 376 HB3 -0.01 0.02 -0.10 -0.04 2.02 1.88 3dipA1 PRO 376 HG2 -0.00 0.01 0.02 -0.04 2.03 2.02 3dipA1 PRO 376 HG3 -0.01 0.16 -0.06 -0.04 2.03 2.08 3dipA1 PRO 376 HD2 -0.01 0.02 0.11 -0.04 3.68 3.76 3dipA1 PRO 376 HD3 -0.02 0.10 0.15 -0.04 3.65 3.84 3dipA1 GLY 377 H -0.03 0.79 0.07 -0.55 8.43 8.71 3dipA1 GLY 377 HA2 -0.02 0.03 0.41 -0.51 4.01 3.93 3dipA1 GLY 377 HA3 0.00 0.03 0.43 -0.51 4.01 3.97 3dipA1 LEU 378 H 0.02 0.10 0.28 -0.55 8.37 8.22 3dipA1 LEU 378 HA -0.03 0.04 0.59 -0.75 4.35 4.20 3dipA1 LEU 378 HB2 0.05 -0.00 0.26 -0.04 1.64 1.91 3dipA1 LEU 378 HB3 0.06 0.04 0.22 -0.04 1.64 1.92 3dipA1 LEU 378 HG 0.12 0.00 -0.08 -0.04 1.64 1.64 3dipA1 LEU 378 HD13 0.13 0.00 -0.00 -0.04 0.93 1.02 3dipA1 LEU 378 HD23 0.07 0.05 0.02 -0.04 0.89 0.99 3dipA1 GLY 379 H 0.06 0.13 -0.15 -0.55 8.43 7.92 3dipA1 GLY 379 HA2 0.04 0.09 0.10 -0.51 4.01 3.73 3dipA1 GLY 379 HA3 0.10 0.15 0.47 -0.51 4.01 4.22 3dipA1 THR 380 H 0.08 0.13 -0.16 -0.55 8.28 7.78 3dipA1 THR 380 HA 0.13 0.08 0.47 -0.75 4.39 4.32 3dipA1 THR 380 HB 0.07 0.20 -0.19 -0.04 4.32 4.36 3dipA1 THR 380 HG23 0.03 -0.03 -0.21 -0.04 1.22 0.97 3dipA1 ALA 381 H 0.03 0.15 0.21 -0.55 8.40 8.24 3dipA1 ALA 381 HA 0.01 0.11 0.70 -0.75 4.34 4.41 3dipA1 ALA 381 HB3 0.01 0.04 -0.00 -0.04 1.41 1.42 3dipA1 LEU 382 H -0.06 0.10 0.11 -0.55 8.37 7.97 3dipA1 LEU 382 HA -0.19 0.20 0.61 -0.75 4.35 4.22 3dipA1 LEU 382 HB2 -0.11 -0.03 0.06 -0.04 1.64 1.53 3dipA1 LEU 382 HB3 -0.22 0.10 0.04 -0.04 1.64 1.53 3dipA1 LEU 382 HG -0.14 -0.07 0.03 -0.04 1.64 1.42 3dipA1 LEU 382 HD13 -0.14 -0.01 -0.06 -0.04 0.93 0.69 3dipA1 LEU 382 HD23 -0.73 -0.00 -0.03 -0.04 0.89 0.09 3dipA1 LEU 383 H -0.19 0.64 0.31 -0.55 8.37 8.59 3dipA1 LEU 383 HA -0.05 0.14 0.58 -0.75 4.35 4.27 3dipA1 LEU 383 HB2 -0.16 0.04 0.04 -0.04 1.64 1.51 3dipA1 LEU 383 HB3 0.08 -0.06 0.01 -0.04 1.64 1.64 3dipA1 LEU 383 HG -0.07 -0.11 -0.52 -0.04 1.64 0.91 3dipA1 LEU 383 HD13 0.07 0.09 -0.32 -0.04 0.93 0.73 3dipA1 LEU 383 HD23 -0.03 0.01 -0.13 -0.04 0.89 0.70 3dipA1 PRO 384 HA -0.03 0.08 0.24 -0.51 4.44 4.22 3dipA1 PRO 384 HB2 0.04 0.02 0.01 -0.04 2.28 2.31 3dipA1 PRO 384 HB3 0.01 0.05 0.08 -0.04 2.02 2.11 3dipA1 PRO 384 HG2 0.02 0.05 0.07 -0.04 2.03 2.13 3dipA1 PRO 384 HG3 0.00 0.08 0.08 -0.04 2.03 2.15 3dipA1 PRO 384 HD2 0.06 0.09 0.15 -0.04 3.68 3.94 3dipA1 PRO 384 HD3 -0.00 0.17 0.23 -0.04 3.65 4.01 3dipA1 HIS 385 H 0.09 0.13 -0.34 -0.55 8.41 7.75 3dipA1 HIS 385 HA -0.01 0.11 0.37 -0.75 4.63 4.34 3dipA1 HIS 385 HB2 -0.01 0.01 0.05 -0.04 3.26 3.27 3dipA1 HIS 385 HB3 -0.01 0.00 0.02 -0.04 3.20 3.17 3dipA1 HIS 385 HD2 -0.01 -0.06 -0.17 -0.04 6.97 6.68 3dipA1 HIS 385 HE1 -0.02 0.25 0.05 -0.04 7.75 7.99 3dipA1 VAL 386 H -0.34 0.55 -0.34 -0.55 8.24 7.56 3dipA1 VAL 386 HA -0.33 0.04 0.29 -0.75 4.13 3.38 3dipA1 VAL 386 HB -0.26 0.05 0.07 -0.04 2.12 1.93 3dipA1 VAL 386 HG13 -0.31 -0.02 -0.11 -0.04 0.97 0.49 3dipA1 VAL 386 HG23 -0.47 0.03 0.12 -0.04 0.95 0.59 3dipA1 ARG 387 H -0.09 0.21 -0.13 -0.55 8.46 7.89 3dipA1 ARG 387 HA -0.02 0.03 0.37 -0.75 4.34 3.97 3dipA1 ARG 387 HB2 -0.02 0.08 0.01 -0.04 1.90 1.93 3dipA1 ARG 387 HB3 -0.00 0.03 -0.07 -0.04 1.80 1.72 3dipA1 ARG 387 HG2 0.00 -0.01 -0.02 -0.04 1.67 1.60 3dipA1 ARG 387 HG3 -0.03 -0.03 -0.02 -0.04 1.67 1.55 3dipA1 ARG 387 HD2 0.00 -0.03 -0.06 -0.04 3.22 3.09 3dipA1 ARG 387 HD3 -0.00 0.04 -0.04 -0.04 3.22 3.18 3dipA1 LYS 388 H -0.01 0.22 -0.61 -0.55 8.42 7.47 3dipA1 LYS 388 HA 0.02 0.16 0.65 -0.75 4.32 4.39 3dipA1 LYS 388 HB2 0.05 0.07 0.00 -0.04 1.87 1.96 3dipA1 LYS 388 HB3 0.03 -0.05 0.08 -0.04 1.79 1.81 3dipA1 LYS 388 HG2 0.01 -0.01 -0.19 -0.04 1.46 1.22 3dipA1 LYS 388 HG3 0.02 0.02 -0.05 -0.04 1.46 1.42 3dipA1 LYS 388 HD2 0.02 -0.02 -0.02 -0.04 1.69 1.64 3dipA1 LYS 388 HD3 0.01 0.00 -0.03 -0.04 1.68 1.62 3dipA1 LYS 388 HE2 0.01 -0.02 -0.03 -0.04 2.99 2.91 3dipA1 LYS 388 HE3 0.01 0.01 -0.05 -0.04 2.99 2.92 3dipA1 ILE 389 H 0.01 0.34 -0.19 -0.55 8.25 7.85 3dipA1 ILE 389 HA 0.06 -0.04 0.39 -0.75 4.18 3.84 3dipA1 ILE 389 HB 0.01 0.08 0.08 -0.04 1.89 2.02 3dipA1 ILE 389 HG12 0.15 -0.04 0.02 -0.04 1.49 1.57 3dipA1 ILE 389 HG13 0.02 0.14 0.09 -0.04 1.21 1.42 3dipA1 ILE 389 HG23 0.04 -0.00 -0.05 -0.04 0.93 0.88 3dipA1 ILE 389 HD13 -0.01 -0.02 -0.02 -0.04 0.88 0.80 3dipA1 ALA 390 H 0.03 0.06 0.18 -0.55 8.40 8.12 3dipA1 ALA 390 HA 0.02 0.08 0.53 -0.75 4.34 4.21 3dipA1 ALA 390 HB3 0.02 0.00 0.13 -0.04 1.41 1.52 3dipA1 GLY 391 H 0.02 0.19 0.23 -0.55 8.43 8.31 3dipA1 GLY 391 HA2 0.01 0.00 0.31 -0.51 4.01 3.83 3dipA1 GLY 391 HA3 0.02 0.04 0.43 -0.51 4.01 3.98 3dipA1 ALA 392 H 0.03 0.40 -0.37 -0.55 8.40 7.90 3dipA1 ALA 392 HA 0.05 0.15 0.60 -0.75 4.34 4.39 3dipA1 ALA 392 HB3 0.03 -0.01 -0.00 -0.04 1.41 1.39 3dipA1 VAL 393 H 0.06 0.38 0.32 -0.55 8.24 8.44 3dipA1 VAL 393 HA 0.03 0.14 0.89 -0.75 4.13 4.42 3dipA1 VAL 393 HB 0.05 -0.10 0.17 -0.04 2.12 2.20 3dipA1 VAL 393 HG13 0.02 -0.01 -0.09 -0.04 0.97 0.85 3dipA1 VAL 393 HG23 0.02 0.03 0.01 -0.04 0.95 0.97 3dipA1 VAL 394 H 0.02 0.27 0.08 -0.55 8.24 8.06 3dipA1 VAL 394 HA 0.06 0.35 1.05 -0.75 4.13 4.85 3dipA1 VAL 394 HB 0.02 -0.01 0.15 -0.04 2.12 2.24 3dipA1 VAL 394 HG13 0.04 -0.01 -0.10 -0.04 0.97 0.85 3dipA1 VAL 394 HG23 0.03 0.01 -0.11 -0.04 0.95 0.85 3dipA1 ARG 395 H 0.07 0.45 0.29 -0.55 8.46 8.72 3dipA1 ARG 395 HA -0.09 0.19 0.98 -0.75 4.34 4.67 3dipA1 ARG 395 HB2 -0.03 -0.04 0.06 -0.04 1.90 1.85 3dipA1 ARG 395 HB3 -0.79 0.03 -0.07 -0.04 1.80 0.92 3dipA1 ARG 395 HG2 -0.16 0.05 0.04 -0.04 1.67 1.55 3dipA1 ARG 395 HG3 -0.06 -0.01 -0.20 -0.04 1.67 1.36 3dipA1 ARG 395 HD2 -0.04 -0.02 -0.07 -0.04 3.22 3.05 3dipA1 ARG 395 HD3 -0.02 -0.04 -0.09 -0.04 3.22 3.03 3dipA1 GLU 396 H -0.12 0.23 0.20 -0.55 8.60 8.36 3dipA1 GLU 396 HA 0.15 0.29 1.15 -0.75 4.29 5.13 3dipA1 GLU 396 HB2 0.01 0.00 0.02 -0.04 2.09 2.08 3dipA1 GLU 396 HB3 0.04 0.05 -0.03 -0.04 1.99 2.02 3dipA1 GLU 396 HG2 0.06 -0.01 -0.12 -0.04 2.34 2.23 3dipA1 GLU 396 HG3 0.03 -0.10 -0.58 -0.04 2.34 1.65 3dipA1 SER 397 H 0.16 0.55 0.38 -0.55 8.46 8.99 3dipA1 SER 397 HA 0.06 0.18 0.83 -0.75 4.49 4.81 3dipA1 SER 397 HB2 0.14 -0.05 0.09 -0.04 3.95 4.09 3dipA1 SER 397 HB3 0.09 0.01 0.08 -0.04 3.93 4.07 3dipA1 GLY 398 H 0.04 0.12 0.15 -0.55 8.43 8.19 3dipA1 GLY 398 HA2 0.02 0.03 0.35 -0.51 4.01 3.89 3dipA1 GLY 398 HA3 0.03 0.16 0.68 -0.51 4.01 4.37 3dipA1 LYS 399 H 0.02 0.63 0.22 -0.55 8.42 8.73 3dipA1 LYS 399 HA 0.01 0.22 0.87 -0.75 4.32 4.67 3dipA1 LYS 399 HB2 0.01 0.00 0.12 -0.04 1.87 1.96 3dipA1 LYS 399 HB3 0.01 -0.01 0.03 -0.04 1.79 1.78 3dipA1 LYS 399 HG2 0.01 -0.03 -0.03 -0.04 1.46 1.37 3dipA1 LYS 399 HG3 0.01 0.07 -0.04 -0.04 1.46 1.46 3dipA1 LYS 399 HD2 0.01 -0.05 -0.23 -0.04 1.69 1.38 3dipA1 LYS 399 HD3 0.01 -0.01 -0.03 -0.04 1.68 1.60 3dipA1 LYS 399 HE2 0.00 -0.02 -0.04 -0.04 2.99 2.90 3dipA1 LYS 399 HE3 0.00 -0.02 -0.03 -0.04 2.99 2.91 3dipA1 PRO 400 HA 0.02 -0.05 0.38 -0.51 4.44 4.27 3dipA1 PRO 400 HB2 0.01 0.05 -0.07 -0.04 2.28 2.23 3dipA1 PRO 400 HB3 0.02 -0.02 -0.03 -0.04 2.02 1.95 3dipA1 PRO 400 HG2 0.02 0.04 -0.05 -0.04 2.03 2.00 3dipA1 PRO 400 HG3 0.03 -0.00 -0.10 -0.04 2.03 1.91 3dipA1 PRO 400 HD2 0.01 0.11 0.10 -0.04 3.68 3.87 3dipA1 PRO 400 HD3 0.02 0.26 -0.50 -0.04 3.65 3.39 3dipA1 ARG 401 H 0.01 0.08 0.01 -0.55 8.46 8.01 3dipA1 ARG 401 HA 0.01 0.22 0.55 -0.75 4.34 4.36 3dipA1 ARG 401 HB2 0.01 0.03 0.03 -0.04 1.90 1.93 3dipA1 ARG 401 HB3 0.01 0.03 0.01 -0.04 1.80 1.81 3dipA1 ARG 401 HG2 0.01 -0.06 0.01 -0.04 1.67 1.59 3dipA1 ARG 401 HG3 0.01 0.01 -0.00 -0.04 1.67 1.64 3dipA1 ARG 401 HD2 0.00 0.01 0.00 -0.04 3.22 3.20 3dipA1 ARG 401 HD3 0.00 0.00 -0.02 -0.04 3.22 3.17